CAS No.464213-10-3,Ibipinabant Suppliers

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Basic Information

Molecular Structure:
CAS No.:	464213-10-3
Name:	Ibipinabant

Formula:	C₂₃H₂₀Cl₂N₄O₂S
Molecular Weight:	487.40
Synonyms:	BMS 646256;(4S)-3-(4-Chlorophenyl)-N-[(4-chlorophenyl)sulfonyl]-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide;SLV 319;
Density:	1.387 g/cm³
Boiling Point:	623.16 °C at 760 mmHg
Flash Point:	330.675 °C
PSA:	82.51000
LogP:	5.60640

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Specification

The Ibipinabant, with the CAS registry number 464213-10-3, is also known as (4S)-3-(4-Chlorophenyl)-N-[(4-chlorophenyl)sulfonyl]-N'-methyl-4-phenyl-4,5-dihydro-1H-pyrazole-1-carboximidamide. It belongs to the classification code of Treatment of Obesity. This chemical's molecular formula is C₂₃H₂₀Cl₂N₄O₂S and molecular weight is 487.40. What's more, its IUPAC name is called (4S)-5-(4-Chlorophenyl)-N-(4-chlorophenyl)sulfonyl-N'-methyl-4-phenyl-3, 4-dihydropyrazole-2-carboximidamide. Ibipinabant is a drug used in scientific research which acts as a potent and highly selective CB₁ antagonist.

Physical properties about Ibipinabant are: (1)ACD/LogP: 4.669; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 4.67; (4)ACD/LogD (pH 7.4): 4.67; (5)ACD/BCF (pH 5.5): 2080.88; (6)ACD/BCF (pH 7.4): 2080.30; (7)ACD/KOC (pH 5.5): 8256.52; (8)ACD/KOC (pH 7.4): 8254.25; (9)#H bond acceptors: 6; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 82.51 Å²; (13)Index of Refraction: 1.663; (14)Molar Refractivity: 130.239 cm³; (15)Molar Volume: 351.435 cm³; (16)Surface Tension: 52.93 dyne/cm; (17)Density: 1.387 g/cm³; (18)Flash Point: 330.675 °C; (19)Enthalpy of Vaporization: 92.302 kJ/mol; (20)Boiling Point: 623.16 °C at 760 mmHg; (21)Vapour Pressure: 0 mmHg at 25 °C.

You can still convert the following datas into molecular structure:
(1) SMILES: Clc1ccc(cc1)S(=O)(=O)N/C(=N/C)N4/N=C(/c2ccc(Cl)cc2)[C@@H](c3ccccc3)C4
(2) InChI: InChI=1S/C23H20Cl2N4O2S/c1-26-23(28-32(30,31)20-13-11-19(25)12-14-20)29-15-21(16-5-3-2-4-6-16)22(27-29)17-7-9-18(24)10-8-17/h2-14,21H,15H2,1H3,(H,26,28)/t21-/m1/s1
(3) InChIKey: AXJQVVLKUYCICH-OAQYLSRUSA-N