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123811-87-0

Basic Information
CAS No.: 123811-87-0
Name: 1-Boc-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid
Article Data: 3
Molecular Structure:
Molecular Structure of 123811-87-0 (1-Boc-1,2,3,4-tetrahydro-quinoline-2-carboxylic acid)
Formula: C15H19NO4
Molecular Weight: 277.32
Synonyms: 1,2(2H)-Quinolinedicarboxylicacid, 3,4-dihydro-, 1-(1,1-dimethylethyl) ester, (?à)-;1-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid;1,2(2H)-Quinolinedicarboxylic acid, 3,4-dihydro-, 1-(1,1-dimethylethyl) ester;
Density: 1.223 g/cm3
Boiling Point: 428.759 °C at 760 mmHg
Flash Point: 213.106 °C
PSA: 66.84000
LogP: 2.89250
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Specification

The 1,2(2H)-Quinolinedicarboxylicacid, 3,4-dihydro-, 1-(1,1-dimethylethyl) ester, with the CAS registry number 123811-87-0, has the systematic name of 1-(tert-butoxycarbonyl)-1,2,3,4-tetrahydroquinoline-2-carboxylic acid. And the molecular formula of the chemical is C15H19NO4.

The characteristics of 1,2(2H)-Quinolinedicarboxylicacid, 3,4-dihydro-, 1-(1,1-dimethylethyl) ester are as followings: (1)ACD/LogP: 3.23; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.49; (4)ACD/LogD (pH 7.4):  ; (5)ACD/BCF (pH 5.5): 3.02; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 24.49; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 66.84 Å2; (13)Index of Refraction: 1.556; (14)Molar Refractivity: 72.91 cm3; (15)Molar Volume: 226.7 cm3; (16)Polarizability: 28.9×10-24cm3; (17)Surface Tension: 49.4 dyne/cm; (18)Density: 1.222 g/cm3; (19)Flash Point: 213.1 °C; (20)Enthalpy of Vaporization: 72.1 kJ/mol; (21)Boiling Point: 428.8 °C at 760 mmHg; (22)Vapour Pressure: 4.09E-08 mmHg at 25°C. 

Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: OC(=O)C2CCc1ccccc1N2C(=O)OC(C)(C)C
(2)InChI: InChI=1/C15H19NO4/c1-15(2,3)20-14(19)16-11-7-5-4-6-10(11)8-9-12(16)13(17)18/h4-7,12H,8-9H2,1-3H3,(H,17,18)
(3)InChIKey: NGYOAZMYTIAOTI-UHFFFAOYAV