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7076-11-1

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Basic Information
CAS No.: 7076-11-1
Name: 5,6,7,8-TETRAHYDRO-1H-PYRIDO[2,3-B]INDOLE
Article Data: 12
Molecular Structure:
Molecular Structure of 7076-11-1 (5,6,7,8-TETRAHYDRO-1H-PYRIDO[2,3-B]INDOLE)
Formula: C11H12N2
Molecular Weight: 172.23
Synonyms: 1H-Pyrido[2,3-b]indole,5,6,7,8-tetrahydro- (9CI);5H-Pyrido[2,3-b]indole, 6,7,8,9-tetrahydro-(6CI,7CI,8CI);5,6,7,8-Tetrahydro-9H-pyrido[2,3-b]indole;6,7,8,9-Tetrahydro-5H-pyrido[2,3-b]indole;1H-Pyrido[2,3-b]indole, 5,6,7,8-tetrahydro-;5H-Pyrido[2,3-b]indole, 6,7,8,9-tetrahydro-;5,6,7,8-Tetrahydro-1H-pyrido[2,3-b]indole;
Density: 1.213 g/cm3
Boiling Point: 338.7 °C at 760 mmHg
Flash Point: 150 °C
PSA: 28.68000
LogP: 2.44170
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Specification

The 5H-Pyrido[2,3-b]indole,6,7,8,9-tetrahydro- with CAS registry number of 7076-11-1 is also called 1H-Pyrido[2,3-b]indole, 5,6,7,8-tetrahydro-. The IUPAC name is 6,7,8,9-tetrahydro-5H-pyrido[2,3-b]indole. In addition, the formula is C11H12N2 and the molecular weight is 172.2264.

Physical properties about this chemical are: (1)ACD/LogP: 3.51; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 3.14; (4)ACD/LogD (pH 7.4): 3.5; (5)ACD/BCF (pH 5.5): 116.62; (6)ACD/BCF (pH 7.4): 267.32; (7)ACD/KOC (pH 5.5): 825.21; (8)ACD/KOC (pH 7.4): 1891.54; (9)#H bond acceptors: 2; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 17.82 Å2; (13)Index of Refraction: 1.676; (14)Molar Refractivity: 53.4 cm3; (15)Molar Volume: 141.9 cm3; (16)Polarizability: 21.17 ×10-24cm3; (17)Surface Tension: 57.6 dyne/cm; (18)Density: 1.213 g/cm3; (19)Flash Point: 150 °C; (20)Enthalpy of Vaporization: 55.9 kJ/mol; (21)Boiling Point: 338.7 °C at 760 mmHg; (22)Vapour Pressure: 0.000189 mmHg at 25°C.

Preparation of 5H-Pyrido[2,3-b]indole,6,7,8,9-tetrahydro-: it can be prepared by 1-(5,6,7,8-tetrahydro-pyrido[2,3-b]indol-9-yl)-ethanone. The other product is 6-(2-amino-pyridin-3-yl)-6-oxo-hexanoic acid ethyl ester. The reaction needs reagent m-chloroperbenzoic acid and solvent CH2Cl2. The reaction time is 3 days and the yield is about 20% with ambient temperature.

5H-Pyrido[2,3-b]indole,6,7,8,9-tetrahydro- can be prepared by 1-(5,6,7,8-tetrahydro-pyrido[2,3-b]indol-9-yl)-ethanone. The other product is 6-(2-amino-pyridin-3-yl)-6-oxo-hexanoic acid ethyl ester.

Uses of 5H-Pyrido[2,3-b]indole,6,7,8,9-tetrahydro-: it can react with acetic acid anhydride to get 1-(5,6,7,8-tetrahydro-pyrido[2,3-b]indol-9-yl)-ethanone. The reaction time is 2 hours and the yield is about 75% by heating.

5H-Pyrido[2,3-b]indole,6,7,8,9-tetrahydro- can react with acetic acid anhydride to get 1-(5,6,7,8-tetrahydro-pyrido[2,3-b]indol-9-yl)-ethanone.

You can still convert the following datas into molecular structure:
(1)SMILES: n3c1c(c2c(n1)CCCC2)ccc3
(2)InChI: InChI=1/C11H12N2/c1-2-6-10-8(4-1)9-5-3-7-12-11(9)13-10/h3,5,7H,1-2,4,6H2,(H,12,13)
(3)InChIKey: XHIYUWFLVSLVBJ-UHFFFAOYAM