CAS No.77497-96-2,Benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride Suppliers

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Basic Information

Molecular Structure:
CAS No.:	77497-96-2
Name:	Benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride
Article Data:	4

Formula:	C₁₇H₁₇NO₂^.HCl
Molecular Weight:	267.327
Synonyms:	3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (S)-;Benzyl(3S)-1,2,3,4-tetrahydro-3-isoquinolinecarboxylate;Benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride;(S)-L-1,2,3,4-Tetrahydroisoquinoline-3-carboxylicacidbenzylesterHCl;
EINECS:	1533716-785-6
Density:	1.159g/cm3
Boiling Point:	411.6 °C at 760 mmHg
Flash Point:	202.8 °C
PSA:	38.33000
LogP:	2.77310

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Specification

The systematic name of Benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride is benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride. With the CAS registry number 77497-96-2, it is also named as 3-Isoquinolinecarboxylicacid, 1,2,3,4-tetrahydro-, phenylmethyl ester, (S)-. The product's category is API Intermediates. In addition, its molecular formula is C₁₇H₁₇NO₂^.HCl and its molecular weight is 303.78.

The other characteristics of Benzyl (3S)-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride can be summarized as: (1)ACD/LogP: 2.93; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.86; (4)ACD/LogD (pH 7.4): 2.51; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 37.96; (7)ACD/KOC (pH 5.5): 7.95; (8)ACD/KOC (pH 7.4): 357.51; (9)#H bond acceptors: 3; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 29.54 Å²; (13)Flash Point: 202.8 °C; (14)Enthalpy of Vaporization: 66.42 kJ/mol; (15)Boiling Point: 411.6 °C at 760 mmHg; (16)Vapour Pressure: 5.5E-07 mmHg at 25 °C.

People can use the following data to convert to the molecule structure.
(1)SMILES: Cl.O=C(OCc1ccccc1)[C@H]3NCc2ccccc2C3
(2)InChI: InChI=1/C17H17NO2.ClH/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;/h1-9,16,18H,10-12H2;1H/t16-;/m0./s1
(3)InChIKey: HYKDEPCVBMNYCM-NTISSMGPBZ
(4)Std. InChI: InChI=1S/C17H17NO2.ClH/c19-17(20-12-13-6-2-1-3-7-13)16-10-14-8-4-5-9-15(14)11-18-16;/h1-9,16,18H,10-12H2;1H/t16-;/m0./s1
(5)Std. InChIKey: HYKDEPCVBMNYCM-NTISSMGPSA-N