[ CAS No. 6836-22-2 ] {[proInfo.proName]}

Name: 6836-22-2|2-(7-Methoxynaphthalen-1-yl)acetic acid|98%
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SKU: A156414
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Quality Control of [ 6836-22-2 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 6836-22-2 ]

SDS Specification

Alternatived Products of [ 6836-22-2 ]

Product Details of [ 6836-22-2 ]

CAS No. :	6836-22-2	MDL No. :	MFCD12756806
Formula :	C₁₃H₁₂O₃	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	GJPYHKXILUFWKV-UHFFFAOYSA-N
M.W :	216.23	Pubchem ID :	13570105
Synonyms :	7-Methoxy-NAA

Calculated chemistry of [ 6836-22-2 ]

Physicochemical Properties

Num. heavy atoms :	16
Num. arom. heavy atoms :	10
Fraction Csp3 :	0.15
Num. rotatable bonds :	3
Num. H-bond acceptors :	3.0
Num. H-bond donors :	1.0
Molar Refractivity :	61.98
TPSA :	46.53 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) :	-6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.84
Log Po/w (XLOGP3) :	2.21
Log Po/w (WLOGP) :	2.48
Log Po/w (MLOGP) :	2.31
Log Po/w (SILICOS-IT) :	2.7
Consensus Log Po/w :	2.31

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.84
Solubility :	0.314 mg/ml ; 0.00145 mol/l
Class :	Soluble
Log S (Ali) :	-2.82
Solubility :	0.326 mg/ml ; 0.00151 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.99
Solubility :	0.0223 mg/ml ; 0.000103 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	1.39

Safety of [ 6836-22-2 ]

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

Application In Synthesis of [ 6836-22-2 ]

* 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.

Upstream synthesis route of [ 6836-22-2 ]
Downstream synthetic route of [ 6836-22-2 ]

[ 6836-22-2 ] Synthesis Path-Upstream 1~13

1
[ 6836-21-1 ]
[ 6836-22-2 ]

Yield	Reaction Conditions	Operation in experiment
90%	Stage #1: With sodium hydroxide; water In methanol at 40℃; for 2 h; Stage #2: With hydrogenchloride In water	Step 3 (7-Methoxy-naphthalen-1-yl)-acetic acid: Sodium hydroxide (0.62 g; 15.6 mmol) and water (6 mL) was added to a solution of (7-methoxy-naphthalen-1-yl)-acetic acid ethyl ester (2.38 g; 9.8 mmol) in methanol (12 mL). Under continuous stirring, the mixture was maintained at about 40° C. for about 2 hours. The mixture was then concentrated in vacuo, the residue was diluted with water (50 mL), and extracted with ether (4*25 mL). The aqueous phase was acidified with concentrated hydrochloric acid until a pH of 2 was achieved. Standard extractive workup afforded the title product as an off-white solid (1.9 g; 90percent yield). ¹H NMR (300 MHz, CD₃OD) δ 3.9 (s, 3H), 4.03 (s, 2H), 7.15 (dd, J=9.0, 2.4 Hz, 1H), 7.27-7.41 (m, 4H), 7.76 (m, 2H); LC-MS: 215 (M+H)⁺.

Reference： [1] Patent: US2008/280991, 2008, A1, . Location in patent: Page/Page column 35
[2] Patent: US5612368, 1997, A,
[3] Organic Preparations and Procedures International, 2009, vol. 41, # 2, p. 164 - 168
[4] Patent: EP2474522, 2012, A1, . Location in patent: Page/Page column 7-8

2
[ 63319-95-9 ]
[ 6836-22-2 ]

Yield	Reaction Conditions	Operation in experiment
95%	With palladium on activated charcoal; sodium carbonate; acrylic acid In water at 100 - 105℃;	A mixture of 2-(7-methoxy-1 ,2,3,4,-tetrahydro -1 -naphthylidine) acetic acid (100gm), water(600 ml), sodium bicarbonate (100 gm), acrylic acid (49.50 g) and Pd/C (3.0 g) was heated at 100-105 ° C for 12 hrs. Reaction mixture was cooled, filtered. The mixture was partitioned between toluene and water. The aqueous phase, cooled at 10 to 15 ° C and acidified with cone. HCI. the precipitate was isolated and dried to obtain 2- (7-methoxy-1 -naphthyl) acetic acid (Yield 95 percent, HPLC purity 99percent).

Reference： [1] Patent: WO2014/1939, 2014, A1, . Location in patent: Page/Page column 16

3
[ 6836-19-7 ]
[ 6836-22-2 ]

Reference： [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1952, vol. 234, p. 162
[2] Journal of the Chemical Society, 1954, p. 4306,4311
[3] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 5, p. 1251 - 1258
[4] Patent: EP2474522, 2012, A1,
[5] Patent: WO2014/1939, 2014, A1,

4
[ 138113-08-3 ]
[ 6836-22-2 ]

Reference： [1] Organic Preparations and Procedures International, 2013, vol. 45, # 4, p. 328 - 331

5
[ 185336-03-2 ]
[ 6836-22-2 ]

Reference： [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 5, p. 1251 - 1258

6
[ 27532-26-9 ]
[ 6836-22-2 ]

Reference： [1] Patent: EP2474522, 2012, A1,

7
[ 2825-01-6 ]
[ 6836-22-2 ]

Reference： [1] Organic Preparations and Procedures International, 2013, vol. 45, # 4, p. 328 - 331

8
[ 6836-20-0 ]
[ 6836-22-2 ]

Reference： [1] Patent: WO2014/1939, 2014, A1,

9
[ 135-19-3 ]
[ 6836-22-2 ]

Reference： [1] Tetrahedron Letters, 2014, vol. 55, # 29, p. 3885 - 3887

10
[ 1523-11-1 ]
[ 6836-22-2 ]

Reference： [1] Tetrahedron Letters, 2014, vol. 55, # 29, p. 3885 - 3887

11
[ 3453-56-3 ]
[ 6836-22-2 ]

Reference： [1] Tetrahedron Letters, 2014, vol. 55, # 29, p. 3885 - 3887

12
[ 3453-55-2 ]
[ 6836-22-2 ]

Reference： [1] Tetrahedron Letters, 2014, vol. 55, # 29, p. 3885 - 3887

13
[ 6836-19-7 ]
[ 105-36-2 ]
[ 6836-22-2 ]

Reference： [1] Chemical Research in Toxicology, 2002, vol. 15, # 3, p. 332 - 342

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Yield	Reaction Conditions	Operation in experiment
99%	With thionyl chloride; In dichloromethane; N,N-dimethyl-formamide; at 35 - 40℃;	A mixture of 2-(7-methoxy-1 -naphthyl) acetic acid (100g), Dichloro methane(500 ml). Dimethyl formamide(l ml), thionyl chloride 65.98 g was stirred and heated to 35 to 40 C 1 hr. The solvent was distilled out completely under vacuum. Toluene (800 ml) was added to the residue, ammonia gas was purged at 0-5 C till pH 10-1 1. After the completion of reaction, reaction mixture was heated at 45-50C. Cooled the reaction mass, filtered the solid, washed with toluene. The materials so obtained, Phosphorous oxychloride (85.08 g) and toluene (500 ml) was stirred and heated at 85 C for 2 hrs. The mixture was partitioned between water and toluene. Organic phase was washed with aq. NaHCO3 solution. The solvent was distilled out completely under vacuum. Toluene (50 ml), methanol (200 ml) was added to the residue and cooled 5- 10 C. Filtered the solid and washed with methanol and dried to obtained 2-(7-methoxynaphthyl) acetonitrile (Yield 91 %, HPLC purity 99.5%).
	With thionyl chloride; In chloroform; at 20 - 40℃;	7-Methoxy-naphthalen-1-yl)-acetyl chloride): At ambient temperature, thionyl chloride (13.1 g, 110.6 mmol) was added dropwise to a suspension of (7-methoxy-naphthalen-1-yl)-acetic acid (2.38 g, 11.1 mmol) in chloroform (30 mL). The reaction mixture was heated and maintained at about 40 C. until (7-methoxy-naphthalen-1-yl)-acetic acid was no longer detected by TLC. The solvent and excess thionyl chloride were removed in vacuo to give the title product as a brown oil, which was used directly in next step without further purification.
	With thionyl chloride; In dichloromethane; for 2.0h;Reflux;	Reference example 4: The preparation of 7-methoxy-1-naphthaleneacetamide 50g 7-methoxy-1-naphthaleneacetic acid was added into 750ml dichloromethane and heated to dissolve the same. Thionyl chloride was slowly added in drops while kept in reflux state. The reaction was refluxed for further 2h after the completion of addition. After completion of the reaction, the reaction solution was vacuum evaporated to obtain brown-red oil. It was cooled to solidify by external ice water. The obtained solid was dissolved in 500ml ethyl acetate, and cooled by external ice saline. 47.2my ammonia water was slowly added in drops, resulting in a large amount of light yellow solid being precipitated. It was filtered and dried to obtain 49.8g crude product. Recrystallization was carried out by using 747ml 95% ethanol and 37.3g activated carbon to obtain 46g refined product with the mp of 201-202C. The yield is 92.4%.

Yield	Reaction Conditions	Operation in experiment
	With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 30℃;	To a solution of 7-methoxy- 1 -naphthyl acetic acid (Formula II, 60 g) in tetrahydrofuran (240 mL), a suspension of lithium aluminum hydride (16.8 g) in tetrahydrofuran (1500 mL) was slowly added over a period of 15 to 20 minutes at 0C. The reaction mixture was stirred for 4 hours at 25C to 30C. After completion of the reaction, ethyl acetate (120 mL) was added, followed by the slow addition of 5N hydrochloric acid (100 mL) over a period of 30 minutes at 0C. The reaction mixture was stirred and the layers were allowed to settle. The organic layer was separated and removed under vacuum (40C to 45C, -100 mbar). The residue so obtained was used for the next example.
	With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 30℃;	Example 1 : Preparation of (7-Methoxy- l-Naphthyl)Ethanol Formula III To a solution of 7-methoxy- 1 -naphthyl acetic acid (Formula II, 60 g) in tetrahydrofuran (240 mL), a suspension of lithium aluminum hydride (16.8 g) in tetrahydrofuran (1500 mL) was slowly added over a period of 15 minutes to 20 minutes at 0C. The reaction mixture was stirred for 4 hours at 25C to 30C. After completion of the reaction, ethyl acetate (120 mL) was added, followed by the slow addition of 5N hydrochloric acid (100 mL) over a period of 30 minutes at 0C. The reaction mixture was stirred and the layers were allowed to settle. The organic layer was separated and removed under vacuum (40C to 45C, -100 mbar). The residue so obtained was used for the next step. Example 2: Preparation of 2-(7-Methoxynaphthalen- 1 -Yl)Ethyl 4-Nitrobenzene Sulfonate
	With lithium aluminium tetrahydride; In tetrahydrofuran; at 0 - 30℃;	To a solution of 7-methoxy-1-naphthyl acetic acid (Formula II, 60 g) in tetrahydrofuran (240 mL), a suspension of lithium aluminum hydride (16.8 g) in tetrahydrofuran (1500 mL) was slowly added over a period of 15 to 20 minutes at 0 C. The reaction mixture was stirred for 4 hours at 25 C. to 30 C. After completion of the reaction, ethyl acetate (120 mL) was added, followed by the slow addition of 5N hydrochloric acid (100 mL) over a period of 30 minutes at 0 C. The reaction mixture was stirred and the layers were allowed to settle. The organic layer was separated and removed under vacuum (40 C. to 45 C., ?100 mbar). The residue so obtained was used for the next example.

Yield	Reaction Conditions	Operation in experiment
90%		Step 3 (7-Methoxy-naphthalen-1-yl)-acetic acid: Sodium hydroxide (0.62 g; 15.6 mmol) and water (6 mL) was added to a solution of (7-methoxy-naphthalen-1-yl)-acetic acid ethyl ester (2.38 g; 9.8 mmol) in methanol (12 mL). Under continuous stirring, the mixture was maintained at about 40 C. for about 2 hours. The mixture was then concentrated in vacuo, the residue was diluted with water (50 mL), and extracted with ether (4*25 mL). The aqueous phase was acidified with concentrated hydrochloric acid until a pH of 2 was achieved. Standard extractive workup afforded the title product as an off-white solid (1.9 g; 90% yield). 1H NMR (300 MHz, CD3OD) delta 3.9 (s, 3H), 4.03 (s, 2H), 7.15 (dd, J=9.0, 2.4 Hz, 1H), 7.27-7.41 (m, 4H), 7.76 (m, 2H); LC-MS: 215 (M+H)+.
68%	In sodium hydroxide; ethanol;	Stage C: (7-methoxynaphth-1-yl)acetic acid A mixture of ethyl (7-methoxynaphth-1-yl)acetate obtained above in 250 cm3 of sodium hydroxide at 20% in ethanol is refluxed for 3 hours. The mixture is dried and the residue is washed with ether. The product is precipitated with a stream of gaseous hydrochloric acid. Melting point: 155-156 C. Yield: 68%
		Reference example 3: The preparation of 7-methoxy-1-naphthaleneacetic acid 40g sodium hydroxide was dissolved in 1000ml water and 1000ml 95% ethanol was added. They were mixed. Then, 50g ethyl (7-methoxy-1-naphthyl)-acetate was added into above-mentioned mixture solution and the mixture solution was stirred for 3 hours at room temperature. The reaction was subsequently stopped and vacuum evaporated to remove ethanol, resulting in brown-red liquid. The liquid was washed with 300mlx2 ethyl acetate prior to adding 30ml 95% ethanol into the aqueous layer. The pH was adjusted to 2 by adding concentrated hydrochloric acid in drops with rapid stirring, resulting in a large amount of light brown solid being precipitated. They were filtered and dried to obtain 32g product with mp of 154-156C. The content measured by HPLC is 98.48%, and the yield is 72%.

Physical hazards
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H200	Unstable explosive
H201	Explosive; mass explosion hazard
H202	Explosive; severe projection hazard
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H204	Fire or projection hazard
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H220	Extremely flammable gas
H221	Flammable gas
H222	Extremely flammable aerosol
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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. 6836-22-2 ] {[proInfo.proName]}

Quality Control of [ 6836-22-2 ]

Related Doc. of [ 6836-22-2 ]

Product Details of [ 6836-22-2 ]

Calculated chemistry of [ 6836-22-2 ]

Physicochemical Properties

Pharmacokinetics

Lipophilicity

Druglikeness

Water Solubility

Medicinal Chemistry

Safety of [ 6836-22-2 ]

Application In Synthesis of [ 6836-22-2 ]

[ 6836-22-2 ] Synthesis Path-Upstream 1~13

[ 6836-22-2 ] Synthesis Path-Downstream 1~88

Precautionary Statements-General

Prevention

Response

Storage

Disposal

Physical hazards

Health hazards

Environmental hazards

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