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Atorvastatin

Atorvastatin structure

CAS No:
110862-48-1
Formula:
C33H35FN2O5
Chemical Name:
Atorvastatin
Synonyms:
Atorvastatin, ?>98.0%;1H-Pyrrole-1-heptanoic acid, 2-(4-fluorophenyl)-β,δ-dihydroxy-5-(1-methylethyl)-3-phenyl-4-[(phenylamino)carbonyl]-, (βR,δR)-rel-;1H-PYRROLE-1-HEPTANOIC ACID;(3S,5S)-7-[2-(4-Fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoic acid;Atorvastatin;Atorvastatin(Relative);calcium 7-[4-[anilino(oxo)methyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-1-pyrrolyl]-3,5-dihydroxyheptanoate;Atorvastatin isomer
Categories:
Active Pharmaceutical Ingredients > Circulatory System Drugs

Description

7-[4-[anilino(oxo)methyl]-2-(4-fluorophenyl)-3-phenyl-5-propan-2-yl-1-pyrrolyl]-3,5-dihydroxyheptanoic acid is a member of pyrroles.

ChEBI: Atorvastatin is a dihydroxy monocarboxylic acid that is a member of the drug class known as statins, used primarily for lowering blood cholesterol and for preventing cardiovascular diseases. It has a role as an environmental contaminant and a xenobiotic. It is an aromatic amide, a member of monofluorobenzenes, a statin (synthetic), a dihydroxy monocarboxylic acid and a member of pyrroles. It is functionally related to a heptanoic acid. It is a conjugate acid of an atorvastatin(1-).

Atorvastatin Basic Attributes

Molecular Weight：

558.64

Exact Mass：

558.252991

EC Number：

214-486-9

DSSTox ID：

DTXSID60274003

HScode：

2942000000

Characteristics

PSA：

111.79000

XLogP3：

4.13

Appearance：

Solid

Density：

1.23±0.1 g/cm3(Predicted)

Melting Point：

176

Boiling Point：

722.2±60.0 °C(Predicted)

Flash Point：

390.6±32.9 °C

Refractive Index：

1.603

Water Solubility：

Practically insoluble

PKA：

4.29±0.10(Predicted)

Safety Information

Stability/Shelf Life：

Stable under recommended storage conditions. /Atorvastatin calcium salt trihydrate/

Computed Properties

Molecular Weight:558.6
XLogP3:5
Hydrogen Bond Donor Count:4
Hydrogen Bond Acceptor Count:6
Rotatable Bond Count:12
Exact Mass:558.25300038
Monoisotopic Mass:558.25300038
Topological Polar Surface Area:112
Heavy Atom Count:41
Complexity:822
Undefined Atom Stereocenter Count:2
Covalently-Bonded Unit Count:1
Compound Is Canonicalized:Yes