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168824-94-0

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Basic Information
CAS No.: 168824-94-0
Name: 1,3,4,9-Tetrahydro-b-carboline-2-carboxylic acid tert-butyl ester
Molecular Structure:
Molecular Structure of 168824-94-0 (1,3,4,9-Tetrahydro-b-carboline-2-carboxylic acid tert-butyl ester)
Formula: C16H20N2O2
Molecular Weight: 272.347
Synonyms: 1,3,4,9-TETRAHYDRO-B-CARBOLINE-2-CARBOXYLIC ACID TERT-BUTYL ESTER;1,3,4,9-Tetrahydro-beta-carboline-2-carboxylic acid tert-butyl ester;tert-butyl 3,4-dihydro-1H-pyrido[3,4-b]indole-2(9H)-carboxylate;tert-Butyl 1,3,4,9-tetrahydro-2H-beta-carboline-2-carboxylate;tert-Butyl 1,3,4,9-tetrahydro-2H-pyrido[3,4-b]indole-2-carboxylate
EINECS: 604-604-1
Density: 1.2g/cm3
Melting Point: 151℃
Boiling Point: 424.3 °C at 760 mmHg
Flash Point: 210.4 °C
PSA: 45.33000
LogP: 3.39900
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Specification

The 1,3,4,9-Tetrahydro-b-carboline-2-carboxylic acid tert-butyl ester, with CAS registry number 168824-94-0, has the systematic name of tert-butyl 1,3,4,9-tetrahydro-2H-β-carboline-2-carboxylate. Its molecular weight is 272.346. And the chemical formula of this chemical is C16H20N2O2.

Physical properties of 1,3,4,9-Tetrahydro-b-carboline-2-carboxylic acid tert-butyl ester: (1)ACD/LogP: 2.87; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.87; (4)ACD/LogD (pH 7.4): 2.87; (5)ACD/BCF (pH 5.5): 89; (6)ACD/BCF (pH 7.4): 89; (7)ACD/KOC (pH 5.5): 864.94; (8)ACD/KOC (pH 7.4): 864.96; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 45.33 Å2; (13)Index of Refraction: 1.613; (14)Molar Refractivity: 79.08 cm3; (15)Molar Volume: 226.9 cm3; (16)Polarizability: 31.35×10-24cm3; (17)Surface Tension: 51.2 dyne/cm; (18)Density: 1.2 g/cm3; (19)Flash Point: 210.4 °C; (20)Enthalpy of Vaporization: 67.88 kJ/mol; (21)Boiling Point: 424.3 °C at 760 mmHg; (22)Vapour Pressure: 2.09E-07 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)(C)OC(=O)N1CCc2c3ccccc3nc2C1
(2)InChI: InChI=1/C16H20N2O2/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18/h4-7,17H,8-10H2,1-3H3
(3)InChIKey: GFJCZDJPSXKGSF-UHFFFAOYAF
(4)Std. InChI: InChI=1S/C16H20N2O2/c1-16(2,3)20-15(19)18-9-8-12-11-6-4-5-7-13(11)17-14(12)10-18/h4-7,17H,8-10H2,1-3H3
(5)Std. InChIKey: GFJCZDJPSXKGSF-UHFFFAOYSA-N