1(2H)-Isoquinolinone, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]- supplier

Name
1-[(1,2-DIHYDRO-1-OXO-5-ISOQUINOLINYL)SULFONYL]HEXAHYDRO-1H-1,4-DIAZEPINE
EINECS
CAS No. 105628-72-6
Density 1.329 g/cm³
Solubility
Melting Point
Formula C₁₄H₁₇N₃O₃S
Boiling Point 613.7 °Cat760mmHg
Molecular Weight 307.36808
Flash Point 325 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms 1H-1,4-Diazepine,1-[(1,2-dihydro-1-oxo-5-isoquinolinyl)sulfonyl]hexahydro- (9CI);HA 1100;Hydroxyfasudil;
PSA 90.65000
LogP 1.85960

1(2H)-Isoquinolinone, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]- Specification

This chemical is called 1(2H)-Isoquinolinone,5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]-, and its IUPAC name is 5-(1,4-diazepan-1-ylsulfonyl)isoquinolin-1(2H)-one. With the molecular formula of C₁₄H₁₇N₃O₃S, its molecular weight is 307.36808. The CAS registry number of this chemical is 105628-72-6. Additionally, its product categories are Angiogenesis and Metastasis; Intracellular Signaling. It should be stored at -20°C.

Other characteristics of the 1(2H)-Isoquinolinone,5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]- can be summarised as followings: (1)ACD/LogP: 0.36; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -2.71; (4)ACD/LogD (pH 7.4): -1.89; (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: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 2; (12)Polar Surface Area: 69.31 Å²; (13)Index of Refraction: 1.605; (14)Molar Refractivity: 79.73 cm³; (15)Molar Volume: 231.2 cm³; (16)Polarizability: 31.6×10^-24cm³; (17)Surface Tension: 50.6 dyne/cm; (18)Density: 1.329 g/cm³; (19)Flash Point: 325 °C; (20)Enthalpy of Vaporization: 94.42 kJ/mol; (21)Boiling Point: 613.7 °C at 760 mmHg; (22)Vapour Pressure: 1.18E-15 mmHg at 25°C.

You can still convert the following datas into molecular structure:
1.SMILES: O=S(=O)(c2cccc1C(=O)N\C=C/c12)N3CCCNCC3
2.InChI: InChI=1/C14H17N3O3S/c18-14-12-3-1-4-13(11(12)5-7-16-14)21(19,20)17-9-2-6-15-8-10-17/h1,3-5,7,15H,2,6,8-10H2,(H,16,18)
3.InChIKey: ZAVGJDAFCZAWSZ-UHFFFAOYAG

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LD50	unreported	145mg/kg (145mg/kg)		United States Patent Document. Vol. #4678783,

Product Name

1-[(1,2-DIHYDRO-1-OXO-5-ISOQUINOLINYL)SULFONYL]HEXAHYDRO-1H-1,4-DIAZEPINE

1(2H)-Isoquinolinone, 5-[(hexahydro-1H-1,4-diazepin-1-yl)sulfonyl]- Specification

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