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103745-39-7

Basic Information
CAS No.: 103745-39-7
Name: Fasudil
Article Data: 11
Cas Database
Molecular Structure:
Molecular Structure of 103745-39-7 (Fasudil)
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
Melting Point: N/A
Boiling Point: 506.2 °C at 760 mmHg
Flash Point: 259.9 °C
Solubility: water: >200 mg/mL
Appearance: White crystalline solid
Hazard Symbols: N/A
Risk Codes: N/A
Safety:
Transport Information: N/A
PSA: 70.68000
LogP: 4.17030
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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,