Atorvastatin Calcium Salt Trihydrate - ≥97% , CAS No.344423-98-9

CAS: 344423-98-9 Cat. No.: A179410 Molecular Weight: 1155.4(as Anhydrous) EC Number: 686-242-3

GRADE & PURITY ≥97%

Synonyms

Calcium(3R,5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3,5-dihydroxyheptanoatetrihydrate | 344423-98-9 (calcium trihydrate) | Lipitor, Atorvastatin calcium trihydrate | Ocustatin component atorvastatin calcium trihyd

Storage

Store at 2-8°C

Shipped In

Wet ice

Overview

Atorvastatin Calcium, off white crystalline powder. It is a synthetic selective inhibitor of HMG-CoA reductase. It is insoluble in aqueous solution with pH below 4 and is freely soluble in methanol.
It was used as standard in the method development and validation for simultaneous determination of Atorvastatin calcium and Ezetimibe in tablets using UV spectrophotometric, HPLC and HPTLC methods.

Specifications

Synonyms

Calcium(3R, 5R)-7-(2-(4-fluorophenyl)-5-isopropyl-3-phenyl-4-(phenylcarbamoyl)-1H-pyrrol-1-yl)-3, 5-dihydroxyheptanoatetrihydrate | 344423-98-9 (calcium trihydrate) | Lipitor, Atorvastatin calcium trihydrate | Ocustatin component atorvastatin calcium trihyd

Specifications & Purity

≥97%

Storage

Store at 2-8°C

Shipped In

Wet ice

This product requires cold chain shipping. Ground and other economy services are not available.

Purity

≥97%

Names and Identifiers

• Pubchem Sid: 504759788
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504759788
• Canonical Smiles: CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CCC(CC(CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O.O.O.[Ca+2]
• IUPAC Name: calcium;(3R,5R)-7-[2-(4-fluorophenyl)-3-phenyl-4-(phenylcarbamoyl)-5-propan-2-ylpyrrol-1-yl]-3,5-dihydroxyheptanoate;trihydrate
• InChIKey: SHZPNDRIDUBNMH-NIJVSVLQSA-L
• INCHI: 1S/2C33H35FN2O5.Ca.3H2O/c2*1-21(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;;;;/h2*3-16,21,26-27,37-38H,17-20H2,1-2H3,(H,35,41)(H,39,40);;3*1H2/q;;+2;;;/p-2/t2*26-,27-;;;;/m11..../s1
• Isomeric SMILES: CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.CC(C)C1=C(C(=C(N1CC[C@H](C[C@H](CC(=O)[O-])O)O)C2=CC=C(C=C2)F)C3=CC=CC=C3)C(=O)NC4=CC=CC=C4.O.O.O.[Ca+2]
• Alternate CAS: 134523-03-8
• Molecular Weight: 1155.4(as Anhydrous)
• Reaxy-Rn: 45453419
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=45453419&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Pyrroles
      • Subclass Substituted pyrroles
        • Level5 Phenylpyrroles
          • Level6 Diphenylpyrroles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Pyrroles
• Subclass: Substituted pyrroles
• Intermediate Tree Nodes: Phenylpyrroles
• Direct Parent: Diphenylpyrroles
• Alternative Parents: Aromatic anilides Medium-chain hydroxy acids and derivatives Pyrrole carboxamides Medium-chain fatty acids Beta hydroxy acids and derivatives Fluorobenzenes Hydroxy fatty acids Aryl fluorides Vinylogous amides Heteroaromatic compounds Secondary carboxylic acid amides Secondary alcohols Carboxylic acid salts Azacyclic compounds Carboxylic acids Organic metal halides Organic calcium salts Monocarboxylic acids and derivatives Organonitrogen compounds Organic zwitterions Organic oxides Organopnictogen compounds Hydrocarbon derivatives Organofluorides Carbonyl compounds
• Molecular Framework: Not available
• Substituents: 2,3-diphenylpyrrole - Aromatic anilide - Medium-chain hydroxy acid - Pyrrole-3-carboxylic acid or derivatives - Pyrrole-3-carboxamide - Medium-chain fatty acid - Halobenzene - Fluorobenzene - Beta-hydroxy acid - Hydroxy fatty acid - Fatty acyl - Fatty acid - Aryl fluoride - Benzenoid - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Vinylogous amide - Heteroaromatic compound - Secondary alcohol - Secondary carboxylic acid amide - Carboxylic acid salt - Carboxamide group - Organic calcium salt - Organic metal halide - Carboxylic acid derivative - Carboxylic acid - Azacycle - Monocarboxylic acid or derivatives - Organic salt - Organopnictogen compound - Hydrocarbon derivative - Organic oxygen compound - Organic oxide - Organic nitrogen compound - Carbonyl group - Organic zwitterion - Organooxygen compound - Organonitrogen compound - Alcohol - Organohalogen compound - Organofluoride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as diphenylpyrroles. These are aromatic heterocyclic compounds with a structure based on a pyrrole ring linked to exactly two phenyl groups.
• External Descriptors: hydrate - statin (synthetic)

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Molecular Weight: 1209.400 g/mol
• Hydrogen Bond Donor Count: 9
• Hydrogen Bond Acceptor Count: 15
• Rotatable Bond Count: 22
• Exact Mass: 1208.48 Da
• Monoisotopic Mass: 1208.48 Da
• Topological Polar Surface Area: 232.000 Ų
• Heavy Atom Count: 86
• Formal Charge: 0
• Complexity: 817.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 4
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 6

XLogP3

References

1. Yinhong Xie, Mengchen Chi, Ruichen Dong, Sui Wu, Jinming Yang, Qin Wang, Junying Chen, Yajun Weng.  (2024)  A multi-target and responsive nanoplatform (MM/ZnS/ATV) combining H2S and atorvastatin for enhanced atherosclerosis therapy.  CHEMICAL ENGINEERING JOURNAL,      [PMID:] [10.1016/j.cej.2024.153439]

2. Liuzhu Chen, Linpei Zhuo, Jie Zheng, Xiaoyun Sun, Jing Sun, Jiaming Liu.  (2025)  Therapeutic potential of atorvastatin in ischemic stroke: an investigation into its anti-inflammatory effect by targeting the gut-brain axis.  Journal of Translational Medicine,      [PMID:40629397] [10.1186/s12967-025-06803-w]

3. Jinquan Huang, Xiaowa Gao, Jiayan Luo, Jiwei Huang, Wenzhai Cao, Junying Chen.  (2026)  Cyclodextrin metal-organic framework engineered titanium surface: Targeted modulation of foam cell lipid homeostasis and inflammatory resolution.  COLLOIDS AND SURFACES B-BIOINTERFACES,      [PMID:41689943] [10.1016/j.colsurfb.2026.115550]