CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Boiling Point | 722 ºC at 760 mmHg |
| Melting Point | 176 °C |
| Solubility | Practically insoluble |
| LogP | 6.36 |
| Stability/Shelf Life | Stable under recommended storage conditions. /Atorvastatin calcium salt trihydrate/ |
| Optical Rotation | White to off-white crystalline powder. Specific optical rotation at 25 °C for D (sodium) line = -7.4 deg (c = 1 in DMSO). Freely soluble in methanol; slightly soluble in ethanol; very slightly soluble in acetonitrile, distilled water, phosphate buffer (pH 7.4). Insoluble in aqueous solutions of pH 4 and below. /Atorvastatin calcium salt trihydrate/ |
| Dissociation Constants | 4.46 |
| Collision Cross Section | 233 Ų [M+H]+ [CCS Type: TW, Method: Major Mix IMS/Tof Calibration Kit (Waters)] |
| Other Experimental Properties | pKa= 4.46. Solubility in water (30 °C) = 20.4 ug/mL (pH 2.1); 1.23 mg/mL (pH 6.0) /Atorvastatin sodium salt/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 558.6 g/mol |
|---|---|
| XLogP3 | 5 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 6 |
| Rotatable Bond Count | 12 |
| Exact Mass | 558.25300038 g/mol |
| Monoisotopic Mass | 558.25300038 g/mol |
| Topological Polar Surface Area | 112 Ų |
| Heavy Atom Count | 41 |
| Formal Charge | 0 |
| Complexity | 822 |
| Isotope Atom Count | 0 |
| Defined Atom Stereocenter Count | 2 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Covalently-Bonded Unit Count | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
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-).