[ CAS No. 70918-54-6 ] {[proInfo.proName]}

Name: 70918-54-6|(S)-1,4-Benzodioxane-2-carboxylic acid|97%
Brand: Ambeed
SKU: A771804
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Quality Control of [ 70918-54-6 ]

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Product Details of [ 70918-54-6 ]

CAS No. :	70918-54-6	MDL No. :	MFCD00239408
Formula :	C₉H₈O₄	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	HMBHAQMOBKLWRX-QMMMGPOBSA-N
M.W :	180.16	Pubchem ID :	687061
Synonyms :

Calculated chemistry of [ 70918-54-6 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.22
Num. rotatable bonds :	1
Num. H-bond acceptors :	4.0
Num. H-bond donors :	1.0
Molar Refractivity :	43.89
TPSA :	55.76 Å²

Pharmacokinetics

GI absorption :	High
BBB permeant :	Yes
P-gp substrate :	No
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-6.4 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.34
Log Po/w (XLOGP3) :	1.4
Log Po/w (WLOGP) :	0.91
Log Po/w (MLOGP) :	0.4
Log Po/w (SILICOS-IT) :	1.08
Consensus Log Po/w :	1.02

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	1.0
Bioavailability Score :	0.56

Water Solubility

Log S (ESOL) :	-2.11
Solubility :	1.38 mg/ml ; 0.00768 mol/l
Class :	Soluble
Log S (Ali) :	-2.17
Solubility :	1.2 mg/ml ; 0.00668 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-1.57
Solubility :	4.84 mg/ml ; 0.0269 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.75

Safety of [ 70918-54-6 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 70918-54-6 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

Downstream synthetic route of [ 70918-54-6 ]

[ 70918-54-6 ] Synthesis Path-Downstream 1~45

1
[ 3663-80-7 ]
[ 70918-54-6 ]

Reference： [1]Journal of Medicinal Chemistry,1987,vol. 30,p. 49 - 57
[2]Journal of Medicinal Chemistry,1999,vol. 42,p. 4214 - 4224

2
[ 541-41-3 ]
[ 70918-54-6 ]
C₁₂H₁₂O₆ [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 4214 - 4224

3
[ 251104-21-9 ]
[ 70918-54-6 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 4214 - 4224

4
[ 4739-94-0 ]
[ 70918-54-6 ]
(R)-ethyl 2,3-dihydrobenzo[b][1,4]dioxine-2-carboxylate [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 2169 - 2174

5
[ 70918-54-6 ]
[ 401947-96-4 ]

Yield	Reaction Conditions	Operation in experiment
100%	With thionyl chloride; In toluene; at 0℃; under 760.051 Torr; for 4h;Reflux;	General procedure: Thionyl chloride (4 eq) was added dropwise at 0 C to a solutionof (R)- or <strong>[70918-54-6](S)-2,3-dihydro-benzo[1,4]dioxine-2-carboxylic acid</strong> (1eq) in toluene (5 mL). The mixture was stirred at reflux for 4 h. Thesolvent was then evaporated to dryness affording 13 and 14,respectively, as a yellow oil in quantitative yield.

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 136,p. 259 - 269
[2]Tetrahedron Asymmetry,2001,vol. 12,p. 2169 - 2174
[3]Chirality,2018,vol. 30,p. 943 - 950

6
[ 67-56-1 ]
[ 70918-54-6 ]
(S)‐methyl 1,4‐benzodioxane‐2‐carboxylate [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2003,vol. 14,p. 3779 - 3785

7
[ 3663-80-7 ]
[ 70918-54-6 ]
[ 70918-53-5 ]

Reference： [1]Tetrahedron Asymmetry,2003,vol. 14,p. 3779 - 3785
[2]Tetrahedron Asymmetry,2005,vol. 16,p. 1639 - 1643

8
[ 120-80-9 ]
[AlO₄Al₁₂(OH)24(H₂O)12]⁷⁺ [ No CAS ]
[ 70918-54-6 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 2169 - 2174

9
[ 70918-54-6 ]
UK-35494-27(S) [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 2169 - 2174
[2]Tetrahedron Letters,2013,vol. 54,p. 6420 - 6422

10
[ 70918-54-6 ]
[ 401941-54-6 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 2169 - 2174
[2]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623
[3]Tetrahedron Letters,2013,vol. 54,p. 6420 - 6422

11
[ 70918-54-6 ]
(+)-Doxazosin hydrochloride [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 2169 - 2174

12
[ 70918-54-6 ]
(+)-(S)-doxazosin mesylate [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 2169 - 2174

13
[ 70918-54-6 ]
(1S,2S,5S)-2-[(R)-1-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)methyl]-amino}-5-phenoxy-cyclopentanol [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 4214 - 4224

14
[ 70918-54-6 ]
(1R,2R,5R)-2-[(R)-1-(2,3-Dihydro-benzo[1,4]dioxin-2-yl)methyl]-amino}-5-phenoxy-cyclopentanol [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 4214 - 4224

15
[ 70918-54-6 ]
[ 251104-28-6 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 4214 - 4224

16
[ 70918-54-6 ]
[ 251104-27-5 ]

Reference： [1]Journal of Medicinal Chemistry,1999,vol. 42,p. 4214 - 4224

17
1-adamantan-1-yl-2-(5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidin-4-ylamino)-ethanol [ No CAS ]
[ 70918-54-6 ]
[4-(2-adamantan-1-yl-2-hydroxy-ethylamino)-5,8-dihydro-6H-pyrido[3,4-d]pyrimidin-7-yl]-(S)-2,3-dihydro-benzo[1,4]dioxin-2-yl-methanone [ No CAS ]

Yield	Reaction Conditions	Operation in experiment
96%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; at 20℃; for 15h;	1 -Adamantan-1 -yl-2-(5,6,7,8-tetrahydro-pyrido[3,4-d]pyrimidin-4-ylamino)-ethanol(Intermediate 5, 45 mg, 0.00014 mol), (S)-2,3-dihydro-benzo[l,4]dioxine-2 -carboxylic acid (26 mg,0.00015 mol), N-(3-dimethylaminopropyl)-N'-ethylcarbodiimide hydrochloride (28 mg, 0.00015 mol), 1- hydroxybenzotriazole hydrate (22 mg, 0.00015 mol) and N,N-diisopropylethylamine (60 mg, 0.0005 mol) were stirred in methylene chloride (3 mL) at room temperature for 15 hours. The mixture was purified by flash chromatography (12 g of silica gel, 0-10% methanol in dichloromethane gradient) to give the desired product as a white solid (65 mg, 96% yield).LCMS (0.1% formic acid modifier) calculated. (M+l)+ 490.59, observed 491.3.1H NMR (CDCl3) δ 8.45 (s, IH), 6.91-6.86 (m, 4H), 5.09-4.11 (m, 6 H), 3.88-3.75 (m, 2H), 3.36-3.29 (m,2H), 3.04-3.01 (m, 2H), 2.00 (s, 3H), 1.76-1.58 (m, 12H).

Reference： [1]Patent: WO2007/28022,2007,A2 .Location in patent: Page/Page column 55

18
[ 6638-79-5 ]
[ 70918-54-6 ]
[ 1020746-80-8 ]

Reference： [1]Journal of the American Chemical Society,2008,vol. 130,p. 5115 - 5123

19
[ 70918-54-6 ]
[ 13992-25-1 ]
[ 1192721-80-4 ]

Reference： [1]Bioorganic and Medicinal Chemistry,2009,vol. 17,p. 6738 - 6741

20
[ 70918-54-6 ]
UK-36528-27(R) [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623

21
[ 70918-54-6 ]
[ 687974-13-6 ]

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623

22
[ 70918-54-6 ]
C₁₀H₉F₃O₅S [ No CAS ]

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623

23
[ 70918-54-6 ]
[ 62501-72-8 ]

Yield	Reaction Conditions	Operation in experiment
85%	With lithium aluminium tetrahydride; In tetrahydrofuran; at 20℃;Inert atmosphere;	General procedure: A solution of (R)-methyl 1,4-benzodioxan-2-carboxylate (R)-17a (1 mmol) in anhydrous THF (10 mL) was slowly added under a nitrogen atmosphere, to a suspension of LiAlH4 (2 mmol) in anhydrous THF (50 mL). The mixture was stirred at room temperature until the completion of the reaction as indicated by TLC. After hydrolysis with small amounts of water, the suspension obtained was filtered and the THF removed. The residue was diluted with water and extracted with ether. The organic layers were dried, filtered, and concentrated to obtain pure alcohol ( S)- 2 after recrystallization from diethyl ether, in 85% yield as a white solid

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623

24
[ 70918-54-6 ]
[ 61045-70-3 ]

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623

25
[ 70918-54-6 ]
[ 60998-61-0 ]

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623

26
[ 70918-54-6 ]
[ 57260-71-6 ]
[ 1415584-44-9 ]

Yield	Reaction Conditions	Operation in experiment
95%		General procedure: Triethylamine (2 mmol) and HOBT (1 mmol) were added to acid (S)-1 (1 mmol) dissolved in THF/ DCM (9:1 ratio) at 0 C. After 10 min of mixing, Boc-piperazine was slowly added. The reaction was then left to stir overnight. After completion of the reaction, the mixture was dissolved in ethyl acetate and extracted with 10% HCl to remove the basic reagents. The organic layer was washed with water, dried in vacuo, and purified by column chromatography to give the desired compound in 95% yield as a white solid, mp. 134 C; [α]D20=+51.5 (c 1, CHCl3); 1H NMR: δ 1.46 (m, 9H), 3.31-3.45 (m, 5H), 3.52-3.60 (m, 2H), 4.32-4.45 (dd, J = 4, 8 Hz, 1H), 4.47-4.51 (dd, J = 2.6, 12 Hz, 1H), 4.81-4.83 (q, J = 2.4, 8 Hz, 1H), 6.82-6.91 (m, 4H); 13C NMR: δ 28.09, 41.84, 45.45, 64.78, 70.45, 80.62, 110.57, 117.15, 121.44, 122.16, 142.11, 143.01, 154.56, 165.31; HRMS (ESI) Calcd for C18H24N2NaO5 (M+Na): 371.1583. Found: 371.1589.
95%	With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In tetrahydrofuran; dichloromethane; at 0℃;	Triethylamine (2 mmol) and hydroxybenzotriazole (HOBt) (1 mmol) were added to the acid (S)-1 (1 mmol) and 1-ethyl-3-(3-dimethylaminopropyl)carbodiimide (EDC) (1.5 mmol) dissolved in THF:DCM (9:1 ratio) at 0 C, after 10 minutes of mixing, mono-Boc-piperazine was added slowly. The reaction was kept for stirring overnight. After completion of the reaction, mixture was dissolved in ethyl acetate (3x20 mL) and extracted with 10% HCl to remove the basic reagents. The organic layer was washed with water (1x20 mL), dried and evaporated under vacuum and purified by column chromatography (silica gel 0-20% EtOAc/Hexane) to get the desired compound in 95% yield as a white solid.

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623
[2]Tetrahedron Letters,2013,vol. 54,p. 6420 - 6422

27
[ 3663-79-4 ]
[ 70918-54-6 ]

Yield	Reaction Conditions	Operation in experiment
42%		General procedure: Racemic methyl 1,4-benzodioxan-2-carboxylate 17a (50 mg), aqueous phosphate buffer (2.5 mL, 0.1 M, pH. 7.1), n-butanol (500 μl), and wet whole cells of Arthrobacter sp. lipase (100 mg) were shaken (320 rpm) continuously at 25 ± 1 C. After a certain degree of conversion (∼42%) as indicated by chiral high performance liquid chromatography (HPLC), the reaction was terminated by adding ethyl acetate and centrifuging the mixture at 10,000-15,000 g to remove the enzyme and the suspended particles. The clear solution was decanted and the centrifuged mass was extracted separately with ethyl acetate (3 × 25 mL). The organic layers were combined, washed with water, and treated with 2 M NaOH solution to give (S)-2,3-hydrobenzo[1,4]dioxane-2-carboxylic acid as its salt. The salt was neutralized with dilute HCl to give enantiomerically pure (S)-2,3-dihydrobenzo[1,4]dioxane-2-carboxylic acid (yield 42%). ee = 99%; mp = 102-103 C; [α]D25=-61.0 (c 1, CHCl3); Abs, config. (S); {lit.23b [α]25D=-63.8(c 1, CHCl3); ee = 99.0%; mp 97.5 C}; HPLC conditions {OJ-H chiral column, eluent 2-propanol-hexane-triflouroacetic acid (5:95:0.1), flow rate: 0.5 mL/min, t1 = 20.78 and t2 = 22.87 min}. The organic layer was dried and evaporated under reduced pressure to furnish the optically active unhydrolyzed ester. ee = 73%; mp = 58-61 C; [α]D25=+46.4(c 1, CHCl3) [lit.23b [α]D25=57.0 (c 1, CHCl3), mp 78.1]; Abs. config. (R); HPLC conditions {OJ-H chiral column, eluent 2-propanol-hexane-triflouroacetic acid (5:95:0.1), flow rate: 0.5 mL/min, t1 = 31.74 and t2 = 33.34 min}. The enantiomerically pure ester with ee = 99%; mp = 73-76 C; [α]25D=+55.4 (c 1, CHCl3); Abs. config. (R); {lit.23b [α]D25=+57.0 (c 1, CHCl3); ee = 99.4%; mp 78.5 C}, was obtained in the case of hydrolysis with diisopropylether as the co-solvent (Table 2, entry 13).

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623
[2]Tetrahedron Letters,2016,vol. 57,p. 2009 - 2011

28
[ 3663-79-4 ]
[ 70918-54-6 ]
[ 70918-53-5 ]

Yield	Reaction Conditions	Operation in experiment
		General procedure: Racemic methyl 1,4-benzodioxan-2-carboxylate 17a (50 mg), aqueous phosphate buffer (2.5 mL, 0.1 M, pH. 7.1), n-butanol (500 μl), and wet whole cells of Arthrobacter sp. lipase (100 mg) were shaken (320 rpm) continuously at 25 ± 1 C. After a certain degree of conversion (∼42%) as indicated by chiral high performance liquid chromatography (HPLC), the reaction was terminated by adding ethyl acetate and centrifuging the mixture at 10,000-15,000 g to remove the enzyme and the suspended particles. The clear solution was decanted and the centrifuged mass was extracted separately with ethyl acetate (3 × 25 mL). The organic layers were combined, washed with water, and treated with 2 M NaOH solution to give (S)-2,3-hydrobenzo[1,4]dioxane-2-carboxylic acid as its salt. The salt was neutralized with dilute HCl to give enantiomerically pure (S)-2,3-dihydrobenzo[1,4]dioxane-2-carboxylic acid (yield 42%). ee = 99%; mp = 102-103 C; [α]D25=-61.0 (c 1, CHCl3); Abs, config. (S); {lit.23b [α]25D=-63.8(c 1, CHCl3); ee = 99.0%; mp 97.5 C}; HPLC conditions {OJ-H chiral column, eluent 2-propanol-hexane-triflouroacetic acid (5:95:0.1), flow rate: 0.5 mL/min, t1 = 20.78 and t2 = 22.87 min}. The organic layer was dried and evaporated under reduced pressure to furnish the optically active unhydrolyzed ester. ee = 73%; mp = 58-61 C; [α]D25=+46.4(c 1, CHCl3) [lit.23b [α]D25=57.0 (c 1, CHCl3), mp 78.1]; Abs. config. (R); HPLC conditions {OJ-H chiral column, eluent 2-propanol-hexane-triflouroacetic acid (5:95:0.1), flow rate: 0.5 mL/min, t1 = 31.74 and t2 = 33.34 min}. The enantiomerically pure ester with ee = 99%; mp = 73-76 C; [α]25D=+55.4 (c 1, CHCl3); Abs. config. (R); {lit.23b [α]D25=+57.0 (c 1, CHCl3); ee = 99.4%; mp 78.5 C}, was obtained in the case of hydrolysis with diisopropylether as the co-solvent (Table 2, entry 13).

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623

29
[ 4739-94-0 ]
[ 70918-54-6 ]

Yield	Reaction Conditions	Operation in experiment
42%		General procedure: Racemic methyl 1,4-benzodioxan-2-carboxylate 17a (50 mg), aqueous phosphate buffer (2.5 mL, 0.1 M, pH. 7.1), n-butanol (500 μl), and wet whole cells of Arthrobacter sp. lipase (100 mg) were shaken (320 rpm) continuously at 25 ± 1 C. After a certain degree of conversion (∼42%) as indicated by chiral high performance liquid chromatography (HPLC), the reaction was terminated by adding ethyl acetate and centrifuging the mixture at 10,000-15,000 g to remove the enzyme and the suspended particles. The clear solution was decanted and the centrifuged mass was extracted separately with ethyl acetate (3 × 25 mL). The organic layers were combined, washed with water, and treated with 2 M NaOH solution to give (S)-2,3-hydrobenzo[1,4]dioxane-2-carboxylic acid as its salt. The salt was neutralized with dilute HCl to give enantiomerically pure (S)-2,3-dihydrobenzo[1,4]dioxane-2-carboxylic acid (yield 42%). ee = 99%; mp = 102-103 C; [α]D25=-61.0 (c 1, CHCl3); Abs, config. (S); {lit.23b [α]25D=-63.8(c 1, CHCl3); ee = 99.0%; mp 97.5 C}; HPLC conditions {OJ-H chiral column, eluent 2-propanol-hexane-triflouroacetic acid (5:95:0.1), flow rate: 0.5 mL/min, t1 = 20.78 and t2 = 22.87 min}. The organic layer was dried and evaporated under reduced pressure to furnish the optically active unhydrolyzed ester. ee = 73%; mp = 58-61 C; [α]D25=+46.4(c 1, CHCl3) [lit.23b [α]D25=57.0 (c 1, CHCl3), mp 78.1]; Abs. config. (R); HPLC conditions {OJ-H chiral column, eluent 2-propanol-hexane-triflouroacetic acid (5:95:0.1), flow rate: 0.5 mL/min, t1 = 31.74 and t2 = 33.34 min}. The enantiomerically pure ester with ee = 99%; mp = 73-76 C; [α]25D=+55.4 (c 1, CHCl3); Abs. config. (R); {lit.23b [α]D25=+57.0 (c 1, CHCl3); ee = 99.4%; mp 78.5 C}, was obtained in the case of hydrolysis with diisopropylether as the co-solvent (Table 2, entry 13).

Reference： [1]Tetrahedron Asymmetry,2012,vol. 23,p. 1615 - 1623

30
[ 16603-67-1 ]
[ 70918-54-6 ]
[ 1195978-75-6 ]

Yield	Reaction Conditions	Operation in experiment
66%		Carbonyldiimidazole (0.47 g) is added to a solution of <strong>[70918-54-6](S)-2,3-dihydro-benzo[1,4]dioxine-2-carboxylic acid</strong> (0.63 g) in dichloromethane (6 mL). The resulting solution is stirred at room temperature for 1 h before (2R,6R,11R)-6,11-dimethyl-1,2,3,4,5,6-hexahydro-2,6-methano-benzo[d]azocin-10-ol is added. The solution is further stirred at room temperature overnight. Then, dichloromethane (30 mL) is added and the resulting solution is washed with water. After drying (Na2SO4), the solvent is evaporated to give the product as a white foam-like solid. [0798] Yield: 0.70 g (66% of theory) [0799] Mass spectrum (ESI+): m/z=380 [M+H]+ [0800] The product is additionally purified by HPLC on reversed phase (H2O/MeCN) in case the purity after the procedure described above is insufficient.

Reference： [1]Patent: US2011/269791,2011,A1 .Location in patent: Paragraph 0796; 0797; 0798; 0799

31
[ 62501-71-7 ]
[ 70918-54-6 ]

Reference： [1]Tetrahedron Letters,2013,vol. 54,p. 6420 - 6422
[2]Patent: CN108250177,2018,A

32
[ 62501-72-8 ]
[ 70918-54-6 ]

Yield	Reaction Conditions	Operation in experiment
85%		(R)-1,4-benzenedioxane-2-methanol (100 g, 0.6 mol) was dissolved in dichloromethane (1 L).Add potassium bromide aqueous solution (14 g, 0.12 mol, water 500 mL),Tempo (1.8 g, 0.012 mol), aqueous potassium hydrogencarbonate (120 g, 1.2 mol),Stir for 10 minutes after the addition.The reaction system was cooled to 0-5 C in an ice bath.Slowly add sodium hypochlorite aqueous solution (10%, 860 mL).Keep the temperature of the system below 10 C, keep the temperature for 3 hours after the completion of the dropwise addition, naturally heat up, and react at room temperature for another 10 hours.After completion of the reaction, excess sodium hypochlorite was quenched with aqueous sodium thiosulfate (74 g, 0.3 mol, water 100 mL). The reaction system is adjusted to a pH greater than 12 with a 50% aqueous sodium hydroxide solution.Layered,The aqueous phase was extracted once more with dichloromethane. Divide twice the dichloromethane. The aqueous phase is adjusted to pH less than 2 with hydrochloric acid, then extracted three times with dichloromethane, and the organic phase is combined three times.Dry and concentrated,That is, 92 g of the target (S)-1,4-benzodioxane-2-carboxylic acid was obtained in a yield of 85%.
	With potassium permanganate; potassium hydroxide; In water; acetone; at 0℃; for 0.5h;	General procedure: The alcohol (S)-2 (0.4 g, 3.0 mmol) dissolved in acetone (3 mL) was added to an aqueous solution (containing KOH, 0.18 g in 40 mL H2O). A solution of aqueous KMnO4 (50%) was added dropwise at 0C with stirring until the color of permanganate was retained for 30 min. After the consumption of the starting material, the excess permanganate was decomposed by the dropwise addition of MeOH. Solvents were evaporated to dryness, the residue suspended in dichloromethane (3x30 mL) and acidified with 10% HCl. The organic solvent was removed under reduced pressure to obtain the desired acid in 70% yield as a white solid.

Reference： [1]Patent: CN108250177,2018,A .Location in patent: Paragraph 0060; 0070; 0071; 0072; 0101; 0114
[2]Tetrahedron Letters,2013,vol. 54,p. 6420 - 6422

33
(S)-N-((R)-1-phenylethyl)-2,3-dihydrobenzo [b][1,4]dioxine-2-carboxamide [ No CAS ]
[ 3886-69-9 ]
[ 70918-54-6 ]

Reference： [1]Tetrahedron Letters,2016,vol. 57,p. 2009 - 2011

34
[ 70918-54-6 ]
(S)-N-((R)-1-(4-amino-6,7-dimethoxyquinazolin-2-yl)piperidin-3-yl)-2,3-dihydrobenzo[b][1,4]dioxine-2-carboxamide [ No CAS ]

Reference： [1]European Journal of Medicinal Chemistry,2017,vol. 136,p. 259 - 269

35
(S)‐methyl 1,4‐benzodioxane‐2‐carboxylate [ No CAS ]
[ 70918-54-6 ]

Reference： [1]Chirality,2018,vol. 30,p. 943 - 950

36
[ 70918-54-6 ]
[ 1020746-79-5 ]

Reference： [1]Chirality,2018,vol. 30,p. 943 - 950

37
[ 70918-54-6 ]
[ 1092659-03-4 ]

Reference： [1]Chirality,2018,vol. 30,p. 943 - 950
[2]Chirality,2018,vol. 30,p. 943 - 950
[3]Chirality,2018,vol. 30,p. 943 - 950

38
[ 70918-54-6 ]
[ 1092659-03-4 ]
[ 1092658-96-2 ]

Reference： [1]Chirality,2018,vol. 30,p. 943 - 950
[2]Chirality,2018,vol. 30,p. 943 - 950
[3]Chirality,2018,vol. 30,p. 943 - 950

39
[ 70918-54-6 ]
[ 1020746-80-8 ]

Reference： [1]Chirality,2018,vol. 30,p. 943 - 950
[2]Chirality,2018,vol. 30,p. 943 - 950
[3]Chirality,2018,vol. 30,p. 943 - 950

40
[ 70918-54-6 ]
[ 530-62-1 ]
[ 1246188-97-5 ]

Reference： [1]Chirality,2018,vol. 30,p. 943 - 950

41
[ 70918-54-6 ]
[ 530-62-1 ]
C₁₂H₁₀N₂O₃ [ No CAS ]

Reference： [1]Chirality,2018,vol. 30,p. 943 - 950

42
[ 95-57-8 ]
[ 70918-54-6 ]

Reference： [1]Patent: CN108250177,2018,A

43
C₁₆H₁₇ClO₃ [ No CAS ]
[ 70918-54-6 ]

Reference： [1]Patent: CN108250177,2018,A

44
[ 367-12-4 ]
[ 70918-54-6 ]

Reference： [1]Patent: CN108250177,2018,A

45
C₁₆H₁₇FO₃ [ No CAS ]
[ 70918-54-6 ]

Reference： [1]Patent: CN108250177,2018,A

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Ghs Precautionary Statements

Precautionary Statements-General
Code	Phrase
P101	If medical advice is needed,have product container or label at hand.
P102	Keep out of reach of children.
P103	Read label before use
Prevention
Code	Phrase
P201	Obtain special instructions before use.
P202	Do not handle until all safety precautions have been read and understood.
P210	Keep away from heat/sparks/open flames/hot surfaces. - No smoking.
P211	Do not spray on an open flame or other ignition source.
P220	Keep/Store away from clothing/combustible materials.
P221	Take any precaution to avoid mixing with combustibles
P222	Do not allow contact with air.
P223	Keep away from any possible contact with water, because of violent reaction and possible flash fire.
P230	Keep wetted
P231	Handle under inert gas.
P232	Protect from moisture.
P233	Keep container tightly closed.
P234	Keep only in original container.
P235	Keep cool
P240	Ground/bond container and receiving equipment.
P241	Use explosion-proof electrical/ventilating/lighting/equipment.
P242	Use only non-sparking tools.
P243	Take precautionary measures against static discharge.
P244	Keep reduction valves free from grease and oil.
P250	Do not subject to grinding/shock/friction.
P251	Pressurized container: Do not pierce or burn, even after use.
P260	Do not breathe dust/fume/gas/mist/vapours/spray.
P261	Avoid breathing dust/fume/gas/mist/vapours/spray.
P262	Do not get in eyes, on skin, or on clothing.
P263	Avoid contact during pregnancy/while nursing.
P264	Wash hands thoroughly after handling.
P265	Wash skin thouroughly after handling.
P270	Do not eat, drink or smoke when using this product.
P271	Use only outdoors or in a well-ventilated area.
P272	Contaminated work clothing should not be allowed out of the workplace.
P273	Avoid release to the environment.
P280	Wear protective gloves/protective clothing/eye protection/face protection.
P281	Use personal protective equipment as required.
P282	Wear cold insulating gloves/face shield/eye protection.
P283	Wear fire/flame resistant/retardant clothing.
P284	Wear respiratory protection.
P285	In case of inadequate ventilation wear respiratory protection.
P231 + P232	Handle under inert gas. Protect from moisture.
P235 + P410	Keep cool. Protect from sunlight.
Response
Code	Phrase
P301	IF SWALLOWED:
P304	IF INHALED:
P305	IF IN EYES:
P306	IF ON CLOTHING:
P307	IF exposed:
P308	IF exposed or concerned:
P309	IF exposed or if you feel unwell:
P310	Immediately call a POISON CENTER or doctor/physician.
P311	Call a POISON CENTER or doctor/physician.
P312	Call a POISON CENTER or doctor/physician if you feel unwell.
P313	Get medical advice/attention.
P314	Get medical advice/attention if you feel unwell.
P315	Get immediate medical advice/attention.
P320
P302 + P352	IF ON SKIN: wash with plenty of soap and water.
P321
P322
P330	Rinse mouth.
P331	Do NOT induce vomiting.
P332	IF SKIN irritation occurs:
P333	If skin irritation or rash occurs:
P334	Immerse in cool water/wrap n wet bandages.
P335	Brush off loose particles from skin.
P336	Thaw frosted parts with lukewarm water. Do not rub affected area.
P337	If eye irritation persists:
P338	Remove contact lenses, if present and easy to do. Continue rinsing.
P340	Remove victim to fresh air and keep at rest in a position comfortable for breathing.
P341	If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P342	If experiencing respiratory symptoms:
P350	Gently wash with plenty of soap and water.
P351	Rinse cautiously with water for several minutes.
P352	Wash with plenty of soap and water.
P353	Rinse skin with water/shower.
P360	Rinse immediately contaminated clothing and skin with plenty of water before removing clothes.
P361	Remove/Take off immediately all contaminated clothing.
P362	Take off contaminated clothing and wash before reuse.
P363	Wash contaminated clothing before reuse.
P370	In case of fire:
P371	In case of major fire and large quantities:
P372	Explosion risk in case of fire.
P373	DO NOT fight fire when fire reaches explosives.
P374	Fight fire with normal precautions from a reasonable distance.
P376	Stop leak if safe to do so. Oxidising gases (section 2.4) 1
P377	Leaking gas fire: Do not extinguish, unless leak can be stopped safely.
P378
P380	Evacuate area.
P381	Eliminate all ignition sources if safe to do so.
P390	Absorb spillage to prevent material damage.
P391	Collect spillage. Hazardous to the aquatic environment
P301 + P310	IF SWALLOWED: Immediately call a POISON CENTER or doctor/physician.
P301 + P312	IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P301 + P330 + P331	IF SWALLOWED: Rinse mouth. Do NOT induce vomiting.
P302 + P334	IF ON SKIN: Immerse in cool water/wrap in wet bandages.
P302 + P350	IF ON SKIN: Gently wash with plenty of soap and water.
P303 + P361 + P353	IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P304 + P312	IF INHALED: Call a POISON CENTER or doctor/physician if you feel unwell.
P304 + P340	IF INHALED: Remove victim to fresh air and Keep at rest in a position comfortable for breathing.
P304 + P341	IF INHALED: If breathing is difficult, remove victim to fresh air and keep at rest in a position comfortable for breathing.
P305 + P351 + P338	IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.
P306 + P360	IF ON CLOTHING: Rinse Immediately contaminated CLOTHING and SKIN with plenty of water before removing clothes.
P307 + P311	IF exposed: call a POISON CENTER or doctor/physician.
P308 + P313	IF exposed or concerned: Get medical advice/attention.
P309 + P311	IF exposed or if you feel unwell: call a POISON CENTER or doctor/physician.
P332 + P313	IF SKIN irritation occurs: Get medical advice/attention.
P333 + P313	IF SKIN irritation or rash occurs: Get medical advice/attention.
P335 + P334	Brush off loose particles from skin. Immerse in cool water/wrap in wet bandages.
P337 + P313	IF eye irritation persists: Get medical advice/attention.
P342 + P311	IF experiencing respiratory symptoms: call a POISON CENTER or doctor/physician.
P370 + P376	In case of fire: Stop leak if safe to Do so.
P370 + P378	In case of fire:
P370 + P380	In case of fire: Evacuate area.
P370 + P380 + P375	In case of fire: Evacuate area. Fight fire remotely due to the risk of explosion.
P371 + P380 + P375	In case of major fire and large quantities: Evacuate area. Fight fire remotely due to the risk of explosion.
Storage
Code	Phrase
P401
P402	Store in a dry place.
P403	Store in a well-ventilated place.
P404	Store in a closed container.
P405	Store locked up.
P406	Store in corrosive resistant/ container with a resistant inner liner.
P407	Maintain air gap between stacks/pallets.
P410	Protect from sunlight.
P411
P412	Do not expose to temperatures exceeding 50 oC/ 122 oF.
P413
P420	Store away from other materials.
P422
P402 + P404	Store in a dry place. Store in a closed container.
P403 + P233	Store in a well-ventilated place. Keep container tightly closed.
P403 + P235	Store in a well-ventilated place. Keep cool.
P410 + P403	Protect from sunlight. Store in a well-ventilated place.
P410 + P412	Protect from sunlight. Do not expose to temperatures exceeding 50 oC/122oF.
P411 + P235	Keep cool.
Disposal
Code	Phrase
P501	Dispose of contents/container to ...
P502	Refer to manufacturer/supplier for information on recovery/recycling

Purity	Size	Price	VIP Price	USA Stock *0-1 Day	Global Stock *5-7 Days	Quantity
{[ item.p_purity ]}	{[ item.pr_size ]}	{[ getRatePrice(item.pr_usd, 1,1) ]} {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]}	{[ getRatePrice(item.pr_usd, 1,1) ]}	Inquiry {[ getRatePrice(item.pr_usd,item.pr_rate,item.mem_rate) ]} {[ getRatePrice(item.pr_usd,1,item.mem_rate) ]}	{[ item.pr_usastock ]}	Inquiry -	{[ item.pr_chinastock ]}	Inquiry -

Physical hazards
Code	Phrase
H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
H203	Explosive; fire, blast or projection hazard
H204	Fire or projection hazard
H205	May mass explode in fire
H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
H223	Flammable aerosol
H224	Extremely flammable liquid and vapour
H225	Highly flammable liquid and vapour
H226	Flammable liquid and vapour
H227	Combustible liquid
H228	Flammable solid
H229	Pressurized container: may burst if heated
H230	May react explosively even in the absence of air
H231	May react explosively even in the absence of air at elevated pressure and/or temperature
H240	Heating may cause an explosion
H241	Heating may cause a fire or explosion
H242	Heating may cause a fire
H250	Catches fire spontaneously if exposed to air
H251	Self-heating; may catch fire
H252	Self-heating in large quantities; may catch fire
H260	In contact with water releases flammable gases which may ignite spontaneously
H261	In contact with water releases flammable gas
H270	May cause or intensify fire; oxidizer
H271	May cause fire or explosion; strong oxidizer
H272	May intensify fire; oxidizer
H280	Contains gas under pressure; may explode if heated
H281	Contains refrigerated gas; may cause cryogenic burns or injury
H290	May be corrosive to metals
Health hazards
Code	Phrase
H300	Fatal if swallowed
H301	Toxic if swallowed
H302	Harmful if swallowed
H303	May be harmful if swallowed
H304	May be fatal if swallowed and enters airways
H305	May be harmful if swallowed and enters airways
H310	Fatal in contact with skin
H311	Toxic in contact with skin
H312	Harmful in contact with skin
H313	May be harmful in contact with skin
H314	Causes severe skin burns and eye damage
H315	Causes skin irritation
H316	Causes mild skin irritation
H317	May cause an allergic skin reaction
H318	Causes serious eye damage
H319	Causes serious eye irritation
H320	Causes eye irritation
H330	Fatal if inhaled
H331	Toxic if inhaled
H332	Harmful if inhaled
H333	May be harmful if inhaled
H334	May cause allergy or asthma symptoms or breathing difficulties if inhaled
H335	May cause respiratory irritation
H336	May cause drowsiness or dizziness
H340	May cause genetic defects
H341	Suspected of causing genetic defects
H350	May cause cancer
H351	Suspected of causing cancer
H360	May damage fertility or the unborn child
H361	Suspected of damaging fertility or the unborn child
H361d	Suspected of damaging the unborn child
H362	May cause harm to breast-fed children
H370	Causes damage to organs
H371	May cause damage to organs
H372	Causes damage to organs through prolonged or repeated exposure
H373	May cause damage to organs through prolonged or repeated exposure
Environmental hazards
Code	Phrase
H400	Very toxic to aquatic life
H401	Toxic to aquatic life
H402	Harmful to aquatic life
H410	Very toxic to aquatic life with long-lasting effects
H411	Toxic to aquatic life with long-lasting effects
H412	Harmful to aquatic life with long-lasting effects
H413	May cause long-lasting harmful effects to aquatic life
H420	Harms public health and the environment by destroying ozone in the upper atmosphere

[ CAS No. 70918-54-6 ] {[proInfo.proName]}

Quality Control of [ 70918-54-6 ]

Related Doc. of [ 70918-54-6 ]

Product Details of [ 70918-54-6 ]

Calculated chemistry of [ 70918-54-6 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 70918-54-6 ]

Application In Synthesis of [ 70918-54-6 ]

[ 70918-54-6 ] Synthesis Path-Downstream 1~45

Related Functional Groups of [ 70918-54-6 ]

Carboxylic Acids

Related Parent Nucleus of [ 70918-54-6 ]

Benzodioxans

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

Inquiry

Related Functional Groups of
[ 70918-54-6 ]

Related Parent Nucleus of
[ 70918-54-6 ]