CAS No.103745-39-7,Fasudil Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	103745-39-7
Name:	Fasudil
Article Data:	11

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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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,