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| CAS No.: | 103745-39-7 |
|---|---|
| Name: | Fasudil |
| Article Data: | 11 |
| Cas Database | |
| Molecular Structure: | |
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| Formula: | C14H17N3O2S |
| Molecular Weight: | 291.374 |
| Synonyms: | 1H-1,4-Diazepine,hexahydro-1-(5-isoquinolinylsulfonyl)- (9CI);1-(5-Isoquinolinesulphonyl)homopiperazine;AT 877;Hexahydro-1-(5-isoquinolinylsulfonyl)-1H-1,4-diazepine;HA 1077; |
| EINECS: | 816-154-4 |
| Density: | 1.289 g/cm3 |
| Boiling Point: | 506.2 °C at 760 mmHg |
| Flash Point: | 259.9 °C |
| Solubility: | water: >200 mg/mL |
| Appearance: | White crystalline solid |
| PSA: | 70.68000 |
| LogP: | 4.17030 |
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- 1037-50-9Benzenesulfonamide,4-amino-N-(2,6-dimethoxy-4-pyrimidinyl)-, sodium salt (1:1)
- 103-75-32H-Pyran,2-ethoxy-3,4-dihydro-
- 103753-78-22(3H)-Furanone,3-(3,4-dichlorophenyl)dihydro-
- 103754-45-6Butanedioic acid,2-(2,4-dichlorophenyl)-
- 103754-49-01,4-Benzenedicarbonitrile,2,3-dimethyl-
- 103755-52-86-hydrazinylquinoline hydrochloride
- 103755-58-41H-1,2,3-Triazole-4-methanol,1-phenyl-
- 103-76-41-Piperazineethanol
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Specification
The Fasudil with CAS registry number of 103745-39-7 is also known as 1H-1,4-Diazepine,hexahydro-1-(5-isoquinolinylsulfonyl)- (9CI). The IUPAC name is 5-(1,4-Diazepan-1-ylsulfonyl)isoquinoline. In addition, the formula is C14H17N3O2S and the molecular weight is 291.37.
Physical properties about Fasudil are: (1)ACD/LogP: 1.19; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.91; (4)ACD/LogD (pH 7.4): -1.07; (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): 1; (9)#H bond acceptors: 5; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 2; (12)Index of Refraction: 1.622; (13)Molar Refractivity: 79.57 cm3; (14)Molar Volume: 225.8 cm3; (15)Surface Tension: 52.8 dyne/cm; (16)Density: 1.289 g/cm3; (17)Flash Point: 259.9 °C; (18)Enthalpy of Vaporization: 77.6 kJ/mol; (19)Boiling Point: 506.2 °C at 760 mmHg; (20)Vapour Pressure: 2.27E-10 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
1. Canonical SMILES: C1CNCCN(C1)S(=O)(=O)C2=CC=CC3=C2C=CN=C3
2. InChI: InChI=1S/C14H17N3O2S/c18-20(19,17-9-2-6-15-8-10-17)14-4-1-3-12-11-16-7-5-13(12)14/h1,3-5,7,11,15H,2,6,8-10H2
3. InChIKey: NGOGFTYYXHNFQH-UHFFFAOYSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | unreported | 73500ug/kg (73.5mg/kg) | United States Patent Document. Vol. #4678783, |