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| CAS No.: | 23313-68-0 |
|---|---|
| Name: | Verapamil hydrochloride |
| Article Data: | 5 |
| Molecular Structure: | |
|
|
|
| Formula: | C27H39ClN2O4 |
| Molecular Weight: | 491.071 |
| Synonyms: | VERAPAMIL HYDROCHLORIDE |
| EINECS: | 205-800-5 |
| Melting Point: | 142 °C (dec.)(lit.) |
| Boiling Point: | 586.1 °C at 760 mmHg |
| Flash Point: | 308.3 °C |
| Solubility: | soluble |
| Appearance: | white to off-white powder |
| Hazard Symbols: |
 T, Xi
|
| Risk Codes: | 23/24/25-36/37/38 |
| Safety: | 36/37-45-37/39-26 |
| PSA: | 63.95000 |
| LogP: | 5.89508 |
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Specification
The (1)-(3-Cyano-3-(3,4-dimethoxyphenyl)hex-6-yl)(5,6-dimethoxyphenethyl)methylammonium chloride is an organic compound with the formula C27H39ClN2O4. The systematic name of this chemical is 2-(3,4-dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(propan-2-yl)pentanenitrile hydrochloride (1:1). With the CAS registry number 23313-68-0, it is also named as 2-(3,4-Dimethoxyphenyl)-5-{[2-(3,4-dimethoxyphenyl)ethyl](methyl)amino}-2-(1-methylethyl)pentanonitrilhydrochlorid. The product's categories are Intermediates & Fine Chemicals; Pharmaceuticals.
Physical properties about (1)-(3-Cyano-3-(3,4-dimethoxyphenyl)hex-6-yl)(5,6-dimethoxyphenethyl)methylammonium chloride are: (1)ACD/LogP: 3.90; (2)ACD/LogD (pH 5.5): 0.95; (3)ACD/LogD (pH 7.4): 2.33; (4)ACD/BCF (pH 5.5): 1; (5)ACD/BCF (pH 7.4): 14.6; (6)ACD/KOC (pH 5.5): 3.57; (7)ACD/KOC (pH 7.4): 84.97; (8)#H bond acceptors: 6; (9)#Freely Rotating Bonds: 13; (10)Polar Surface Area: 63.95 Å2; (11)Flash Point: 308.3 °C; (12)Enthalpy of Vaporization: 87.55 kJ/mol; (13)Boiling Point: 586.1 °C at 760 mmHg; (14)Vapour Pressure: 1.01E-13 mmHg at 25°C.
When you are using this chemical, please be cautious about it as the following:
It is toxic by inhalation, in contact with skin and if swallowed. In case of contact with eyes, rinse immediately with plenty of water and seek medical advice. Besides, this chemical is irritating to eyes, respiratory system and skin. When you are using it, wear suitable gloves and eye/face protection. In case of accident or if you feel unwell seek medical advice immediately (show the label where possible).
You can still convert the following datas into molecular structure:
(1)SMILES: Cl.N#CC(c1cc(OC)c(OC)cc1)(CCCN(CCc2ccc(OC)c(OC)c2)C)C(C)C
(2)InChI: InChI=1/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H
(3)InChIKey: DOQPXTMNIUCOSY-UHFFFAOYAO
(4)Std. InChI: InChI=1S/C27H38N2O4.ClH/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6;/h9-12,17-18,20H,8,13-16H2,1-7H3;1H
(5)Std. InChIKey: DOQPXTMNIUCOSY-UHFFFAOYSA-N