CAS No.85329-89-1,(8beta)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide phosphate (1:1) Suppliers

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Basic Information

Molecular Structure:
CAS No.:	85329-89-1
Name:	(8beta)-N-[3-(dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide phosphate (1:1)
Article Data:	6

Formula:	C₂₆H₃₇N₅O₂
Molecular Weight:	451.60
Synonyms:	Centralvet;Vetem;Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propenyl)-, (8-beta)-;Ergoline-8-carboxamide, N-(3-(dimethylamino)propyl)-N-((ethylamino)carbonyl)-6-(2-propenyl)-(8-beta)-, phosphate (1:2);Dostinex;
Density:	1.156 g/cm³

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Specification

The Cabergoline diphosphate, with the CAS registry number 85329-89-1, is also known as 1-Ethyl-3-(3'-dimethylaminopropyl)-3-(6'-allylergoline-8'b-carbonyl)urea. This chemical's molecular formula is C₂₆H₃₇N₅O₂ and molecular weight is 451.60. What's more, its systematic name is (8β)-N-[3-(Dimethylamino)propyl]-N-(ethylcarbamoyl)-6-(prop-2-en-1-yl)ergoline-8-carboxamide. Its classification codes are: (1) Dopamine Agonists; (2) Drug/Therapeutic Agent ; (3) Human Data; (4) Reproductive.

Physical properties of Cabergoline diphosphate are: (1)ACD/LogP: 2.43; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): -1.65; (4)ACD/LogD (pH 7.4): -0.01; (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): 1.84; (9)#H bond acceptors: 7; (10)#H bond donors: 2; (11)#Freely Rotating Bonds: 8; (12)Polar Surface Area: 52.03 Å²; (13)Index of Refraction: 1.594; (14)Molar Refractivity: 132.54 cm³; (15)Molar Volume: 390.4 cm³; (16)Polarizability: 52.54×10^-24 cm³; (17)Surface Tension: 48.6 dyne/cm; (18)Density: 1.156 g/cm³.

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(NCC)N(C(=O)[C@@H]2C[C@@H]3c4cccc1c4c(cn1)C[C@H]3N(C2)C\C=C)CCCN(C)C
(2)InChI: InChI=1/C26H37N5O2/c1-5-11-30-17-19(25(32)31(26(33)27-6-2)13-8-12-29(3)4)14-21-20-9-7-10-22-24(20)18(16-28-22)15-23(21)30/h5,7,9-10,16,19,21,23,28H,1,6,8,11-15,17H2,2-4H3,(H,27,33)/t19-,21-,23-/m1/s1
(3)InChIKey: KORNTPPJEAJQIU-KJXAQDMKBW