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2,6(1H)-Isoquinolinedicarboxylicacid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester (170097-67-3)

Identification
Name:2,6(1H)-Isoquinolinedicarboxylicacid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester
Synonyms:2-[[(1,1-Dimethylethyl)oxy]carbonyl]-1,2,3,4-tetrahydro-6-isoquinolinecarboxylicacid;3,4-Dihydro-1H-isoquinoline-2,6-dicarboxylic acid 2-tert-butyl ester;N-Boc-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid;
CAS:170097-67-3
Molecular Formula: C15H19NO4
Molecular Weight: 277.32
InChI: InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-7-6-10-8-11(13(17)18)4-5-12(10)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
Molecular Structure: (C15H19NO4) 2-[[(1,1-Dimethylethyl)oxy]carbonyl]-1,2,3,4-tetrahydro-6-isoquinolinecarboxylicacid;3,4-Dihydro-1H-...
Properties
Density:1.221g/cm3
Refractive index:1.563
Specification:

The CAS register number of N-Boc-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid is 170097-67-3. It also can be called as 2,6(1H)-Isoquinolinedicarboxylicacid, 3,4-dihydro-, 2-(1,1-dimethylethyl) ester and the IUPAC name about this chemical is 2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinoline-6-carboxylic acid. The molecular formula about this chemical is and molecular weight is 277.32. It belongs to the Pharmacetical.

Physical properties about N-Boc-1,2,3,4-tetrahydroisoquinoline-6-carboxylic acid are: (1)ACD/LogP: 2.62; (2)ACD/LogD (pH 5.5): 1.39; (3)ACD/BCF (pH 5.5): 3.39; (4)ACD/BCF (pH 7.4): 1; (5)ACD/KOC (pH 5.5): 37.28; (6)ACD/KOC (pH 7.4): 1; (7)#H bond acceptors: 5; (8)#H bond donors: 1; (9)#Freely Rotating Bonds: 3; (10)Polar Surface Area: 55.84Å2; (11)Index of Refraction: 1.563; (12)Molar Refractivity: 73.73 cm3; (13)Molar Volume: 227 cm3; (14)Polarizability: 29.23x10-24cm3; (15)Surface Tension: 49.2 dyne/cm; (16)Enthalpy of Vaporization: 72.16 kJ/mol; (17)Boiling Point: 429.3 °C at 760 mmHg; (18)Vapour Pressure: 3.93E-08 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(OC(C)(C)C)N2Cc1c(cc(cc1)C(=O)O)CC2
(2)InChI: InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-7-6-10-8-11(13(17)18)4-5-12(10)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
(3)InChIKey: UHOIFEOHBGCPHE-UHFFFAOYAP
(4)Std. InChI: InChI=1S/C15H19NO4/c1-15(2,3)20-14(19)16-7-6-10-8-11(13(17)18)4-5-12(10)9-16/h4-5,8H,6-7,9H2,1-3H3,(H,17,18)
(5)Std. InChIKey: UHOIFEOHBGCPHE-UHFFFAOYSA-N

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