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| CAS No.: | 67568-62-1 |
|---|---|
| Name: | HCG 917 |
| Molecular Structure: | |
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| Formula: | C20H23Cl2N3O2·ClH |
| Molecular Weight: | 444.78 |
| Synonyms: | Benzaldehyde, 4-chloro-, O-[3-[4-(2-chlorophenyl)-1-piperazinyl]-2-hydroxypropyl]oxime, monohydrochloride (9CI); |
| Boiling Point: | 569.9 °C at 760 mmHg |
| Flash Point: | 298.5 °C |
| PSA: | 48.30000 |
| LogP: | 4.33190 |
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- Total:13 Page 1 of 1 1
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Specification
The HCG 917, with the CAS registry number 67568-62-1, is also known as Benzaldehyde, 4-chloro-, O-[3-[4-(2-chlorophenyl)-1-piperazinyl]-2-hydroxypropyl]oxime, monohydrochloride (9CI). This chemical's molecular formula is C20H23Cl2N3O2·ClH and molecular weight is 444.78. What's more, its systematic name is 1-{[(4-Chlorobenzylidene)amino]oxy}-3-[4-(2-chlorophenyl)-1-piperazinyl]-2-propanol hydrochloride (1:1).
Physical properties of HCG 917 are: (1)ACD/LogP: 5.814; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 5.31; (4)ACD/LogD (pH 7.4): 5.80; (5)ACD/BCF (pH 5.5): 4884.63; (6)ACD/BCF (pH 7.4): 15038.34; (7)ACD/KOC (pH 5.5): 10963.18; (8)ACD/KOC (pH 7.4): 33752.39; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 37.3 Å2; (13)Flash Point: 298.5 °C; (14)Enthalpy of Vaporization: 89.94 kJ/mol; (15)Boiling Point: 569.9 °C at 760 mmHg; (16)Vapour Pressure: 7.94E-14 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.Clc1ccc(cc1)\C=N\OCC(O)CN3CCN(c2ccccc2Cl)CC3
(2)Std. InChI: InChI=1S/C20H23Cl2N3O2.ClH/c21-17-7-5-16(6-8-17)13-23-27-15-18(26)14-24-9-11-25(12-10-24)20-4-2-1-3-19(20)22;/h1-8,13,18,26H,9-12,14-15H2;1H/b23-13+;
(3)Std. InChIKey: DLUQJUVGGMCENE-PUZWSPMBSA-N