CAS No.111011-76-8,EFONIDIPINE Suppliers

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Basic Information

Molecular Structure:
CAS No.:	111011-76-8
Name:	EFONIDIPINE

Formula:	C₃₆H₄₅ClN₃O₈P
Molecular Weight:	714.1846
Synonyms:	Ethanol, compd. with 2-(phenyl(phenylmethyl)amino)ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-3-pyridinecarboxylate monohydrochloride;NZ 105 ethanolate;Efonidipine hydrochloride (JAN);Landel;3-Pyridinecarboxylic acid, 1,4-dihydro-2,6-dimethyl-5-(5,5-dimethyl-1,3,2-dioxaphosphorinan-2-yl)-4-(3-nitrophenyl)-, 2-(phenyl(phenylmethyl)amino)ethyl ester, P-oxide, monohydrochloride;Efonidipine.HCl ethanolate;2-(benzyl-phenyl-amino)ethyl 5-(5,5-dimethyl-2-oxo-1,3-dioxa-2$l^C₃₆H₄₅ClN₃O₈P-phosphacyclohex-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate; ethanol; hydrochloride;Efonidipine hydrochloride;Efonidipine hydrochloride ethanol;3-Pyridinecarboxylic acid, 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-(phenyl(phenylmethyl)amino)ethyl ester, monohydrochloride, compd. with ethanol (1;1);Landel (TN);
Density:	1.3 g/cm³
Melting Point:	151° (dec)
Boiling Point:	746.9 °C at 760 mmHg
Flash Point:	405.5 °C
PSA:	152.96000
LogP:	8.95580

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Specification

The CAS registry number of Efonidipine hydrochloride ethanolate is 111011-76-8. This chemical is also named as 3-Pyridinecarboxylic acid, 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphorinan-2-yl)-1,4-dihydro-2,6-dimethyl-4-(3-nitrophenyl)-, 2-[phenyl(phenylmethyl)amino]ethyl ester. In addition, its molecular formula is C₃₆H₄₅ClN₃O₈P and molecular weight is 714.1846. Its systematic name is called 2-[Benzyl(phenyl)amino]ethyl 5-(5,5-dimethyl-2-oxido-1,3,2-dioxaphosphinan-2-yl)-2,6-dimethyl-4-(3-nitrophenyl)-1,4-dihydropyridine-3-carboxylate - ethanol hydrochloride (1:1:1).

Physical properties about Efonidipine hydrochloride ethanolate are: (1)ACD/LogP: 6.99; (2)# of Rule of 5 Violations: 3; (3)ACD/LogD (pH 5.5): 6.98; (4)ACD/LogD (pH 7.4): 6.99; (5)ACD/BCF (pH 5.5): 116869.67; (6)ACD/BCF (pH 7.4): 121476.48; (7)ACD/KOC (pH 5.5): 145950.48; (8)ACD/KOC (pH 7.4): 151703.63; (9)#H bond acceptors: 10; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 11; (12)Flash Point: 405.5 °C; (13)Enthalpy of Vaporization: 108.88 kJ/mol; (14)Boiling Point: 746.9 °C at 760 mmHg.

You can still convert the following datas into molecular structure:
(1)SMILES: O=P1(OCC(CO1)(C)C)C/4=C(/N\C(=C(\C(=O)OCCN(c2ccccc2)Cc3ccccc3)C\4c5cccc([N+]([O-])=O)c5)C)C.Cl.OCC
(2)InChI: InChI=1/C34H38N3O7P.C2H6O.ClH/c1-24-30(33(38)42-19-18-36(28-15-9-6-10-16-28)21-26-12-7-5-8-13-26)31(27-14-11-17-29(20-27)37(39)40)32(25(2)35-24)45(41)43-22-34(3,4)23-44-45;1-2-3;/h5-17,20,31,35H,18-19,21-23H2,1-4H3;3H,2H2,1H3;1H
(3)InChIKey: IKBJGZQVVVXCEQ-UHFFFAOYAW