CAS No.166169-15-9,(S,S)-2-(2-AMINO-3-METHYL-BUTYRYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID BENZYL ESTER, HCL Suppliers

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Molecular Structure:
CAS No.:	166169-15-9
Name:	(S,S)-2-(2-AMINO-3-METHYL-BUTYRYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID BENZYL ESTER, HCL

Formula:	C₂₂H₂₇ClN₂O₃
Molecular Weight:	366.46
Synonyms:	(S,S)-2-(2-AMINO-3-METHYL-BUTYRYL)-1,2,3,4-TETRAHYDRO-ISOQUINOLINE-3-CARBOXYLIC ACID BENZYL ESTER, HCL;L-N-VALYL-L-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID BENZYL ESTER, HCL;L-N-VALYL-L-1,2,3,4-TETRAHYDROISOQUINOLINE-3-CARBOXYLIC ACID BENZYL ESTER HYDROCHLORIDE;L-N-VALYL-L-1,2,3,4-TETRAHYDROISOQUINOLINE-3-;(S,S)-2-(2-amino-3-methyl-butyryl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid benzyl ester hydrochloride;(s,s)-2-(2-amino-3-methyl-butyryl)-1,2,3,4-tetrahydro-isoquinoline-3-carboxylic acid benzyl ester, hcl;L-N-Valyl-(S)-L-1,2,3,4-tetahydroisoquinoline-3-carboxylic acid benzyl ester hydrochloride;3-Isoquinolinecarboxylic acid, 2-(2-amino-3-methyl-1-oxobutyl)-1,2,3,4-tetrahydro-, phenylmethyl ester, [S-(R,R)]- (9CI)
Boiling Point:	538.1 °C at 760 mmHg
Flash Point:	279.2 °C
PSA:	72.63000
LogP:	4.10680

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Specification

The 3-Isoquinolinecarboxylicacid, 2-(2-amino-3-methyl-1-oxobutyl)-1,2,3,4-tetrahydro-, phenylmethylester, [S-(R*,R*)]- (9CI), with CAS registry number 166169-15-9, has the systematic name of benzyl (3S)-2-L-valyl-1,2,3,4-tetrahydroisoquinoline-3-carboxylate hydrochloride. And the chemical formula of this chemical is C₂₂H₂₇ClN₂O₃.

Physical properties of 3-Isoquinolinecarboxylicacid, 2-(2-amino-3-methyl-1-oxobutyl)-1,2,3,4-tetrahydro-, phenylmethylester, [S-(R*,R*)]- (9CI): (1)ACD/LogP: 3.85; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.05; (4)ACD/LogD (pH 7.4): 2.63; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 29.71; (7)ACD/KOC (pH 5.5): 4.69; (8)ACD/KOC (pH 7.4): 177.23; (9)#H bond acceptors: 5; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 7; (12)Polar Surface Area: 49.85 Å²; (13)Flash Point: 279.2 °C; (14)Enthalpy of Vaporization: 81.52 kJ/mol; (15)Boiling Point: 538.1 °C at 760 mmHg; (16)Vapour Pressure: 1.2E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(OCc1ccccc1)[C@H]3N(C(=O)[C@@H](N)C(C)C)Cc2ccccc2C3
(2)InChI: InChI=1/C22H26N2O3.ClH/c1-15(2)20(23)21(25)24-13-18-11-7-6-10-17(18)12-19(24)22(26)27-14-16-8-4-3-5-9-16;/h3-11,15,19-20H,12-14,23H2,1-2H3;1H/t19-,20-;/m0./s1
(3)InChIKey: WQZKTGMHLDJLKO-FKLPMGAJBD
(4)Std. InChI: InChI=1S/C22H26N2O3.ClH/c1-15(2)20(23)21(25)24-13-18-11-7-6-10-17(18)12-19(24)22(26)27-14-16-8-4-3-5-9-16;/h3-11,15,19-20H,12-14,23H2,1-2H3;1H/t19-,20-;/m0./s1
(5)Std. InChIKey: WQZKTGMHLDJLKO-FKLPMGAJSA-N