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| CAS No.: | 38092-89-6 |
|---|---|
| Name: | 8-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine |
| Article Data: | 19 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C20H21ClN2 |
| Molecular Weight: | 324.853 |
| Synonyms: | 8-chloro-11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine;5H-benzo[5,6]cyclohepta[1,2-b]pyridine, 8-chloro-6,11-dihydro-11-(1-methyl-4-piperidinylidene)-; |
| EINECS: | 641-012-1 |
| Density: | 1.205 g/cm3 |
| Melting Point: | 106-109 °C |
| Boiling Point: | 474.3 °C at 760 mmHg |
| Flash Point: | 240.7 °C |
| Appearance: | Red oil |
| PSA: | 16.13000 |
| LogP: | 4.29900 |
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Specification
The 8-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine, with the CAS registry number 38092-89-6, has the systematic name of 8-chloro-11-(1-methylpiperidin-4-ylidene)-6,11-dihydro-5H-benzo[5,6]cyclohepta[1,2-b]pyridine. It belongs to the following product categories: (intermediate of loratadine); Chemical Amines; Amines; Aromatics; Heterocycles; Intermediates. And the molecular formula of the chemical is C20H21ClN2.
The characteristics of 8-Chloro-6,11-dihydro-11-(1-methyl-4-piperidinylidene)-5H-benzo[5,6]cyclohepta[1,2-b]pyridine are as followings: (1)ACD/LogP: 5.69; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.72; (4)ACD/LogD (pH 7.4): 4.06; (5)ACD/BCF (pH 5.5): 13.33; (6)ACD/BCF (pH 7.4): 288.82; (7)ACD/KOC (pH 5.5): 31.89; (8)ACD/KOC (pH 7.4): 691.05; (9)#H bond acceptors: 2; (10)#H bond donors: 0; (11)#Freely Rotating Bonds: 0; (12)Polar Surface Area: 16.13 Å2; (13)Index of Refraction: 1.622; (14)Molar Refractivity: 94.97 cm3; (15)Molar Volume: 269.4 cm3; (16)Polarizability: 37.65×10-24cm3; (17)Surface Tension: 49.5 dyne/cm; (18)Density: 1.205 g/cm3; (19)Flash Point: 240.7 °C; (20)Enthalpy of Vaporization: 73.76 kJ/mol; (21)Boiling Point: 474.3 °C at 760 mmHg; (22)Vapour Pressure: 3.64E-09 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: Clc4cc2c(C(/c1ncccc1CC2)=C3/CCN(C)CC3)cc4
(2)InChI: InChI=1/C20H21ClN2/c1-23-11-8-14(9-12-23)19-18-7-6-17(21)13-16(18)5-4-15-3-2-10-22-20(15)19/h2-3,6-7,10,13H,4-5,8-9,11-12H2,1H3
(3)InChIKey: VLXSCTINYKDTKR-UHFFFAOYAR
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