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| CAS No.: | 67227-57-0 |
|---|---|
| Name: | 8-Chloro-2-(4-hydroxyphenyl)-4-azabicyclo[5.4.0]undeca-7,9,11-triene-9,10-diol methanesulphonate |
| Article Data: | 3 |
| Molecular Structure: | |
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| Formula: | C16H16ClNO3.CH4O3S |
| Molecular Weight: | 401.868 |
| Synonyms: | Fenoldopam mesylate |
| EINECS: | 266-612-7 |
| Density: | 1.38g/cm3 |
| Melting Point: | 274° (dec) |
| Boiling Point: | 522.6 °C at 760 mmHg |
| Flash Point: | 269.9 °C |
| Hazard Symbols: | Xn |
| Risk Codes: | 22-36-42/43 |
| Safety: | 22-26-36/37/39 |
| PSA: | 104.24000 |
| LogP: | 3.77680 |
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Specification
The Fenoldopam mesylate, with the CAS registry number 67227-57-0 and EINECS registry number 266-612-7, has the systematic name of 6-chloro-1-(4-hydroxyphenyl)-2,3,4,5-tetrahydro-1H-3-benzazepine-7,8-diol methanesulfonate (1:1). The molecular formula of this chemical is C17H20ClNO6S. It is a dopamine D1 receptor agonist, amd usually used as an antihypertensive agent. It can lower blood pressure through arteriolar vasodilation.
The physical properties of Fenoldopam mesylate are as following: (1)ACD/LogP: 1.72; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.28; (4)ACD/LogD (pH 7.4): -0.13; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 2.88; (9)#H bond acceptors: 4; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 30.93 Å2; (13)Flash Point: 269.9 °C; (14)Enthalpy of Vaporization: 82.61 kJ/mol; (15)Boiling Point: 522.6 °C at 760 mmHg; (16)Vapour Pressure: 1.53E-11 mmHg at 25°C.
You can still convert the following datas into molecular structure:
(1)SMILES: O=S(=O)(O)C.Clc1c3c(cc(O)c1O)C(c2ccc(O)cc2)CNCC3
(2)InChI: InChI=1/C16H16ClNO3.CH4O3S/c17-15-11-5-6-18-8-13(9-1-3-10(19)4-2-9)12(11)7-14(20)16(15)21;1-5(2,3)4/h1-4,7,13,18-21H,5-6,8H2;1H3,(H,2,3,4)
(3)InChIKey: CVKUMNRCIJMVAR-UHFFFAOYAB