CAS No.110862-48-1,Atorvastatin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	110862-48-1
Name:	Atorvastatin
Article Data:	37

Formula:	C₃₃H₃₅FN₂O₅
Molecular Weight:	558.65
Synonyms:	1H-Pyrrole-1-heptanoicacid, 2-(4-fluorophenyl)-b,d-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-,(R,R)-;
Density:	1.236 g/cm³
Melting Point:	176-178℃
Boiling Point:	722.198 °C at 760 mmHg
Flash Point:	390.572 °C
PSA:	111.79000
LogP:	6.38660

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Specification

The 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R*,R*)-, with the CAS registry number 110862-48-1, is also known as 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (betaR,deltaR)-rel-. Its IUPAC name is called (3S,5S)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid. This chemical's classification codes are Anticholesteremic Agents; Antilipemic Agents; Antimetabolites; Enzyme Inhibitors; Hydroxymethylglutaryl-CoA Reductase Inhibitors.

Physical properties of 1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-beta,delta-dihydroxy-5-(1-methylethyl)-3-phenyl-4-((phenylamino)carbonyl)-, (R*,R*)-: (1)ACD/LogP: 3.85; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): 2.513; (4)ACD/LogD (pH 7.4): 0.743; (5)ACD/BCF (pH 5.5): 22.899; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 136.765; (8)ACD/KOC (pH 7.4): 2.321; (9)#H bond acceptors: 7; (10)#H bond donors: 4; (11)#Freely Rotating Bonds: 14; (12)Index of Refraction: 1.603; (13)Molar Refractivity: 155.212 cm³; (14)Molar Volume: 451.931 cm³; (15)Surface Tension: 45.956 dyne/cm; (16)Density: 1.236 g/cm³; (17)Flash Point: 390.572 °C; (18)Enthalpy of Vaporization: 110.74 kJ/mol; (19)Boiling Point: 722.198 °C at 760 mmHg; (20)Vapour Pressure: 0 mmHg at 25°C.

You can still convert the following datas into molecular structure:
(1)SMILES: CC(C)c1c(c(c(n1CC[C@H](C[C@H](CC(=O)O)O)O)c2ccc(cc2)F)c3ccccc3)C(=O)Nc4ccccc4
(2)InChI: InChI=1/C33H35FN2O5/c1-21(2)31-30(33(41)35-25-11-7-4-8-12-25)29(22-9-5-3-6-10-22)32(23-13-15-24(34)16-14-23)36(31)18-17-26(37)19-27(38)20-28(39)40/h3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40)/t26-,27-/m1/s1
(3)InChIKey: XUKUURHRXDUEBC-KAYWLYCHBX