Conivaptan hydrochloride supplier

Name
Conivaptan hydrochloride
EINECS 1312995-182-4
CAS No. 168626-94-6
Article Data4
CAS DataBase
Density
Solubility
Melting Point >250°
Formula C₃₂H₂₆N₄O₂^.HCl
Boiling Point 751.2 °C at 760 mmHg
Molecular Weight 535.045
Flash Point 408.1 °C
Transport Information
Appearance
Safety
Risk Codes
Molecular Structure
Hazard Symbols
Synonyms [1,1'-Biphenyl]-2-carboxamide,N-[4-[(4,5-dihydro-2-methylimidazo[4,5-d][1]benzazepin-6(1H)-yl)carbonyl]phenyl]-,monohydrochloride (9CI);N-[4-(2-Methyl-4,5-dihydro-3H-imidazo[4,5-d][1]benzazepine-6-carbonyl)phenyl]-2-phenylbenzamide hydrochloride;Vaprisol;YM 087;
PSA 78.09000
LogP 7.44730

Conivaptan hydrochloride Specification

The Conivaptan hydrochloride, with CAS registry number 168626-94-6, has the systematic name of N-{4-[(2-methyl-4,5-dihydroimidazo[4,5-d][1]benzazepin-6(3H)-yl)carbonyl]phenyl}biphenyl-2-carboxamide hydrochloride (1:1). Its classification code is Hyponatremia and congestive heart failure [vasopressin antagonist]. And the chemical formula of this chemical is C₃₂H₂₆N₄O₂^.HCl.

Physical properties of Conivaptan hydrochloride: (1)ACD/LogP: 4.15; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.31; (4)ACD/LogD (pH 7.4): 3.83; (5)ACD/BCF (pH 5.5): 12.18; (6)ACD/BCF (pH 7.4): 401.5; (7)ACD/KOC (pH 5.5): 62.69; (8)ACD/KOC (pH 7.4): 2066.19; (9)#H bond acceptors: 6; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 58.44 Å²; (13)Flash Point: 408.1 °C; (14)Enthalpy of Vaporization: 109.49 kJ/mol; (15)Boiling Point: 751.2 °C at 760 mmHg; (16)Vapour Pressure: 1.89E-22 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: Cl.O=C(c2ccccc2c1ccccc1)Nc3ccc(cc3)C(=O)N5c6c(c4nc(nc4CC5)C)cccc6
(2)InChI: InChI=1/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H
(3)InChIKey: BTYHAFSDANBVMJ-UHFFFAOYAW
(4)Std. InChI: InChI=1S/C32H26N4O2.ClH/c1-21-33-28-19-20-36(29-14-8-7-13-27(29)30(28)34-21)32(38)23-15-17-24(18-16-23)35-31(37)26-12-6-5-11-25(26)22-9-3-2-4-10-22;/h2-18H,19-20H2,1H3,(H,33,34)(H,35,37);1H
(5)Std. InChIKey: BTYHAFSDANBVMJ-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mouse	LDLo	oral	500mg/kg (500mg/kg)	BEHAVIORAL: ALTERED SLEEP TIME (INCLUDING CHANGE IN RIGHTING REFLEX) SENSE ORGANS AND SPECIAL SENSES: PTOSIS: EYE	Biological and Pharmaceutical Bulletin. Vol. 23, Pg. 182, 2000.

Product Name

Conivaptan hydrochloride

Conivaptan hydrochloride Specification

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