CAS No.127243-85-0,H-89 dihydrochloride Suppliers,MSDS download

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Basic Information

Molecular Structure:
CAS No.:	127243-85-0
Name:	H-89 dihydrochloride

Formula:	C₂₀H₂₀BrN₃O₂S
Molecular Weight:	446.36
Synonyms:	5-Isoquinolinesulfonamide,N-[2-[[3-(4-bromophenyl)-2-propenyl]amino]ethyl]- (9CI);H 89(pharmaceutical);Protein kinase inhibitor H89;
Density:	1.436
Melting Point:	195-200 °C
Boiling Point:	674.6°C at 760 mmHg
Flash Point:	361.8°C
Solubility:	H₂O: ≥10 mg/mL
Appearance:	White solid
Safety:	22-24/25
PSA:	79.47000
LogP:	5.44120

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Specification

The 5-Isoquinolinesulfonamide,N-[2-[[3-(4-bromophenyl)-2-propen-1-yl]amino]ethyl]- is an organic compound with the formula C₂₀H₂₀BrN₃O₂S. The IUPAC name of this chemical is N-[2-[[(E)-3-(4-bromophenyl)prop-2-enyl]amino]ethyl]isoquinoline-5-sulfonamide. With the CAS registry number 127243-85-0, it is also named as Isoquinoline-5-sulfonic acid {2-[3-((E)-4-bromo-phenyl)-allylamino]-ethyl}-amide. The product's categories are Protein Kinase Inhibitors and Activators. Besides, it is a white solid, which should be stored in a closed cool and dry place at temperature of 2 - 8 °C.

Physical properties about 5-Isoquinolinesulfonamide,N-[2-[[3-(4-bromophenyl)-2-propen-1-yl]amino]ethyl]- are: (1)ACD/LogP: 3.03; (2)#H bond acceptors: 5; (3)#H bond donors: 2; (4)#Freely Rotating Bonds: 7; (5)Polar Surface Area: 61.89 Å²; (6)Index of Refraction: 1.652; (7)Molar Refractivity: 113.72 cm³; (8)Molar Volume: 310.7 cm³; (9)Polarizability: 45.08×10^-24cm³; (10)Surface Tension: 56.8 dyne/cm; (11)Density: 1.436 g/cm³; (12)Flash Point: 340.7 °C; (13)Enthalpy of Vaporization: 94.46 kJ/mol; (14)Boiling Point: 639.7 °C at 760 mmHg; (15)Vapour Pressure: 2.92E-16 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Brc1ccc(cc1)\C=C\CNCCNS(=O)(=O)c2cccc3c2ccnc3
(2)InChI: InChI=1/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
(3)InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNBL
(4)Std. InChI: InChI=1S/C20H20BrN3O2S/c21-18-8-6-16(7-9-18)3-2-11-22-13-14-24-27(25,26)20-5-1-4-17-15-23-12-10-19(17)20/h1-10,12,15,22,24H,11,13-14H2/b3-2+
(5)Std. InChIKey: ZKZXNDJNWUTGDK-NSCUHMNNSA-N