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877861-35-3

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Basic Information
CAS No.: 877861-35-3
Name: 2-((benzyloxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid
Molecular Structure:
Molecular Structure of 877861-35-3 (2-((benzyloxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid)
Formula: C18H17NO4
Molecular Weight: 311.337
Synonyms: 2-((benzyloxy)carbonyl)-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid;2-Cbz-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid
Density: 1.307 g/cm3
Boiling Point: 513.8 °C at 760 mmHg
Flash Point: 264.5 °C
PSA: 66.84000
LogP: 3.01760
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Specification

The 2,7(1H)-Isoquinolinedicarboxylicacid, 3,4-dihydro-, 2-(phenylmethyl) ester is an organic compound with the formula C18H17NO4. The systematic name of this chemical is 2-[(Benzyloxy)carbonyl]-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid. With the CAS registry number 877861-35-3, it is also named as 2-Cbz-1,2,3,4-tetrahydroisoquinoline-7-carboxylic acid.

Physical properties about 2,7(1H)-Isoquinolinedicarboxylicacid, 3,4-dihydro-, 2-(phenylmethyl) ester are: (1)ACD/LogP: 3.23; (2)ACD/LogD (pH 5.5): 2.04; (3)ACD/LogD (pH 7.4): 0.42; (4)ACD/BCF (pH 5.5): 10.74; (5)ACD/BCF (pH 7.4): 1; (6)ACD/KOC (pH 5.5): 86.99; (7)ACD/KOC (pH 7.4): 2.12; (8)#H bond acceptors: 5; (9)#H bond donors: 1; (10)#Freely Rotating Bonds: 4; (11)Polar Surface Area: 66.84 Å2; (12)Index of Refraction: 1.626; (13)Molar Refractivity: 84.36 cm3; (14)Molar Volume: 238.1 cm3; (15)Polarizability: 33.44×10-24cm3; (16)Surface Tension: 58.5 dyne/cm; (17)Density: 1.307 g/cm3; (18)Flash Point: 264.5 °C; (19)Enthalpy of Vaporization: 82.68 kJ/mol; (20)Boiling Point: 513.8 °C at 760 mmHg; (21)Vapour Pressure: 2.22E-11 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: c1ccc(cc1)COC(=O)N2CCc3ccc(cc3C2)C(=O)O
(2)InChI: InChI=1/C18H17NO4/c20-17(21)15-7-6-14-8-9-19(11-16(14)10-15)18(22)23-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,21)
(3)InChIKey: LSBNDRUEEMBVHN-UHFFFAOYAQ
(4)Std. InChI: InChI=1S/C18H17NO4/c20-17(21)15-7-6-14-8-9-19(11-16(14)10-15)18(22)23-12-13-4-2-1-3-5-13/h1-7,10H,8-9,11-12H2,(H,20,21)
(5)Std. InChIKey: LSBNDRUEEMBVHN-UHFFFAOYSA-N