[ CAS No. 1914-65-4 ] {[proInfo.proName]}

Name: 1914-65-4|1,2,3,4-Tetrahydronaphthalene-1-carboxylic acid|98%
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Quality Control of [ 1914-65-4 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 1914-65-4 ]

SDS Specification

Alternatived Products of [ 1914-65-4 ]

Product Details of [ 1914-65-4 ]

CAS No. :	1914-65-4	MDL No. :	MFCD02179127
Formula :	C₁₁H₁₂O₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	VDLWTJCSPSUGOA-UHFFFAOYSA-N
M.W :	176.21	Pubchem ID :	12598146
Synonyms :

Calculated chemistry of [ 1914-65-4 ]

Physicochemical Properties

Num. heavy atoms :	13
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.36
Num. rotatable bonds :	1
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.45
TPSA :	37.3 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) :	-5.71 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.65
Log Po/w (XLOGP3) :	2.35
Log Po/w (WLOGP) :	2.19
Log Po/w (MLOGP) :	2.18
Log Po/w (SILICOS-IT) :	2.28
Consensus Log Po/w :	2.13

Druglikeness

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

Water Solubility

Log S (ESOL) :	-2.69
Solubility :	0.361 mg/ml ; 0.00205 mol/l
Class :	Soluble
Log S (Ali) :	-2.77
Solubility :	0.297 mg/ml ; 0.00169 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-2.65
Solubility :	0.398 mg/ml ; 0.00226 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	2.34

Safety of [ 1914-65-4 ]

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 [ 1914-65-4 ]

* 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 [ 1914-65-4 ]
Downstream synthetic route of [ 1914-65-4 ]

[ 1914-65-4 ] Synthesis Path-Upstream 1~2

1
[ 1914-65-4 ]
[ 85977-52-2 ]

Yield	Reaction Conditions	Operation in experiment
43.6%	With quinine In ethanol at 0 - 50℃; for 0.5 h;	15.6 g, 0.1 mol of 1,2,3,4-tetrahydronaphthoic acid and 29.8 g, 0.1 mol of quinine were added to 158 ml of 50 V / Vpercent ethanol, stirred at 50 ° C for 30 minutes to dissolve the solution, TLC detection The reaction is complete, PE: EA = 1:2, and the temperature is lowered to below 0 °C for overnight, crystallization, suction filtration, drying, and then adding 90 ml of ethanol to refine, crystallization at 0 ° C, suction filtration, drying, adding 55 ml1 mol / L hydrochloric acid and 100 ml of ethyl acetate, liquid separation, drying, filtration, concentration, the residue was recrystallized from n-hexane to give(S)-1,2,3,4-tetrahydronaphthoic acid white solid 7.21g,The yield was 43.6percent,

Reference： [1] Patent: CN108084176, 2018, A, . Location in patent: Paragraph 0093; 0102; 0103; 0104
[2] Arkiv foer Kemi, 1958, vol. 12, p. 161,165
[3] Patent: CN107382697, 2017, A,

2
[ 1914-65-4 ]
[ 23357-47-3 ]

Reference： [1] Arkiv foer Kemi, 1958, vol. 12, p. 161,165

[ 1914-65-4 ] Synthesis Path-Downstream 1~88

2
[ 132205-64-2 ]
[ 98841-72-6 ]
[ 1914-65-4 ]

Reference： [1]Chemicke Listy,1953,vol. 47,p. 584,587
Chem.Abstr.,1955,p. 199

3
[ 86-55-5 ]
[ 1914-65-4 ]

Reference： [1]Chemische Berichte,1891,vol. 24,p. 2358
[2]Justus Liebigs Annalen der Chemie,1891,vol. 266,p. 184
[3]Nippon Nogeikagaku Kaishi,1944,vol. 20,p. 468
Chem.Abstr.,1952,p. 4519
[4]Journal of Organic Chemistry,1980,vol. 45,p. 5247 - 5255
[5]Journal of Chemical Research, Miniprint,1987,p. 2472 - 2500

4
[ 86-55-5 ]
[ 1914-65-4 ]
[ 4242-18-6 ]

Reference： [1]Journal of the American Chemical Society,1951,vol. 73,p. 1393,1397
[2]Journal of the American Chemical Society,1951,vol. 73,p. 1393,1397

5
[ 5111-73-9 ]
[ 1914-65-4 ]

Reference： [1]Justus Liebigs Annalen der Chemie,1891,vol. 266,p. 184

6
[ 91064-96-9 ]
[ 1914-65-4 ]

Reference： [1]Chemische Berichte,1962,vol. 95,p. 2852 - 2860

7
C₁₃H₁₂O [ No CAS ]
[ 1914-65-4 ]

Reference： [1]Journal of the Chemical Society. Chemical communications,1974,p. 988 - 989

8
[ 120-47-8 ]
[ 1914-65-4 ]
[ 70884-74-1 ]
[ 70884-48-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1984,vol. 32,p. 3968 - 3980

9
[ 1914-65-4 ]
[ 75481-12-8 ]
[ 75481-13-9 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1984,vol. 32,p. 3968 - 3980

10
[ 1914-65-4 ]
5-nitro-1,2,3,4-tetrahydro-1-naphthoic acid chloride [ No CAS ]
[ 114949-17-6 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1984,vol. 32,p. 3968 - 3980

11
[ 132205-64-2 ]
[ 1914-65-4 ]

Yield	Reaction Conditions	Operation in experiment
		Example 7(+/-) 1,2,3,4-Tetrahydro-1-naphthoic acid ethyl ester 1,2,3,4-Tetrahydro-1-naphthalenecarbonitrile (408 mg, 2.6 mmol) was dissolved in 5 M KOH in isopropanol (10 mL) and heated to 100 C. overnight and then cooled to room temperature and acidified with 6 M hydrochloric acid. The solution was then extracted three times with diethylether before the combined ethereal extracts were extracted 3 times with aqueous saturated NaHCO3. The NaHCO3 were acidified with hydrochloric acid and extracted 3 times with CH2Cl2, which were dried over MgSO4, filtered and concentrated under reduced pressure. The remaining material was dissolved in dry CH3CN (3 mL) and ethyl bromide (0.28 mL, 3.7 mmol) and Cs2CO3 (608 mg, 1.87 mmol) were added and the reaction mixture heated to reflux for 2 hours. The resulting slurry was filtered and the filtrate concentrated under reduced pressure before taken up in CH2Cl2 (30 mL) and washed with water (30 mL). The organic layer was dried over MgSO4, filtered, concentrated and purified by column chromatography on silica (CH2Cl2/pentane 1:1) to give racemic 1,2,3,4-tetrahydro-1-naphthoic acid ethyl ester (240 mg, 45%)Racemic: 1H-NMR (CDCl3, 400 MHz) deltaH 7.19-7.09 (m, 4H), 4.18 (q, 2H, J 7.2 Hz), 3.81 (t, 1H, J 6.0 Hz), 2.88-2.72 (m, 2H), 2.18-2.09 (m, 1H), 2.05-1.94 (m, 2H), 1.80-1.72 (m, 1H), 1.27 (t, 3H, J 7.2 Hz).13C-NMR (CDCl3, 100 MHz) deltaC 174.9, 137.2, 133.4, 129.4, 129.2, 126.8, 125.7, 60.8, 44.9, 29.2, 26.7, 20.7, 14.3.

Reference： [1]Archiv der Pharmazie,1989,vol. 322,p. 889 - 892
[2]Patent: US2012/95048,2012,A1 .Location in patent: Page/Page column 20

12
[ 17502-86-2 ]
[ 1914-65-4 ]

Reference： [1]Synthesis,1987,p. 845 - 846

13
[ 50361-53-0 ]
[ 1914-65-4 ]

Reference： [1]Synthetic Communications,1982,vol. 12,p. 763 - 770

14
[ 1914-65-4 ]
[ 99-76-3 ]
[ 70884-45-6 ]
[ 70884-71-8 ]

Reference： [1]Chemical and Pharmaceutical Bulletin,1984,vol. 32,p. 3968 - 3980

15
[ 4009-98-7 ]
[ 1914-65-4 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 669 - 675
[2]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 4259 - 4262

16
[ 201801-48-1 ]
[ 1914-65-4 ]

Reference： [1]Tetrahedron Asymmetry,2001,vol. 12,p. 669 - 675
[2]Bioorganic and Medicinal Chemistry Letters,2012,vol. 22,p. 4259 - 4262

17
[ 1914-65-4 ]
dihydro-α-naphthoic acid [ No CAS ]
[1-(2-Morpholin-4-yl-ethyl)-1H-indol-3-yl]-(1,2,3,4-tetrahydro-naphthalen-1-yl)-methanone [ No CAS ]

Reference： [1]Journal of Medicinal Chemistry,1995,vol. 38,p. 3094 - 3105

18
[ 1914-65-4 ]
dihydro-α-naphthoic acid [ No CAS ]
[ 113195-51-0 ]