Atorvastatin Cyclic (Fluorophenyl) Sodium Salt Impurity - ≥95% , CAS No.1315629-79-8

CAS: 1315629-79-8 Cat. No.: A355355 Molecular Weight: 612.62 EC Number: 876-099-7 PubChem CID: 71313522

GRADE & PURITY ≥95%

Synonyms

ATV-FX1 sodium salt | FT-0662329 | Atorvastatin Cyclic (Fluorophenyl) Sodium Salt Impurity | DTXSID90747058 | sodium;4-[1-(4-fluorophenyl)-5-hydroxy-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,10-dioxa-6-azatricyclo[4.4.0.02,4]decan-9-yl]-3-hydroxybutano

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

ATV-FX1 sodium salt | FT-0662329 | Atorvastatin Cyclic (Fluorophenyl) Sodium Salt Impurity | DTXSID90747058 | sodium;4-[1-(4-fluorophenyl)-5-hydroxy-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3, 10-dioxa-6-azatricyclo[4.4.0.02, 4]decan-9-yl]-3-hydroxybutano

Specifications & Purity

≥95%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CC(C)C1(C2(C(O2)(C3(N1CCC(O3)CC(CC(=O)[O-])O)C4=CC=C(C=C4)F)C5=CC=CC=C5)C(=O)NC6=CC=CC=C6)O.[Na+]
• IUPAC Name: sodium;4-[1-(4-fluorophenyl)-5-hydroxy-2-phenyl-4-(phenylcarbamoyl)-5-propan-2-yl-3,10-dioxa-6-azatricyclo[4.4.0.02,4]decan-9-yl]-3-hydroxybutanoate
• InChIKey: SJDGRTRCGRODGR-UHFFFAOYSA-M
• INCHI: 1S/C33H35FN2O7.Na/c1-21(2)32(41)31(29(40)35-25-11-7-4-8-12-25)30(43-31,22-9-5-3-6-10-22)33(23-13-15-24(34)16-14-23)36(32)18-17-27(42-33)19-26(37)20-28(38)39;/h3-16,21,26-27,37,41H,17-20H2,1-2H3,(H,35,40)(H,38,39);/q;+1/p-1
• Isomeric SMILES: CC(C)C1(C2(C(O2)(C3(N1CCC(O3)CC(CC(=O)[O-])O)C4=CC=C(C=C4)F)C5=CC=CC=C5)C(=O)NC6=CC=CC=C6)O.[Na+]
• PubChem CID: 71313522
• Molecular Weight: 612.62

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Phenylmorpholines Phenylpyrrolidines Morpholine carboxylic acids and derivatives Anilides N-arylamides Pyrrolidinecarboxamides Beta hydroxy acids and derivatives Fluorobenzenes Oxirane carboxylic acids and derivatives 1,3-oxazinanes Aryl fluorides N-alkylpyrrolidines Pyrroles Secondary alcohols Secondary carboxylic acid amides Hemiaminals Carboxylic acid salts Oxacyclic compounds Azacyclic compounds Carboxylic acids Dialkyl ethers Organic metal halides Monocarboxylic acids and derivatives Organic oxides Organic zwitterions Organofluorides Organic sodium salts Carbonyl compounds Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Stilbene - Phenylmorpholine - 2-phenylpyrrolidine - 3-phenylpyrrolidine - Morpholine-2-carboxylic acid or derivatives - Anilide - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine-3-carboxamide - N-arylamide - Beta-hydroxy acid - Fluorobenzene - Halobenzene - 1,3-oxazinane - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Hydroxy acid - Morpholine - Oxazinane - Oxirane carboxylic acid or derivatives - N-alkylpyrrolidine - Benzenoid - Pyrrole - Pyrrolidine - Hemiaminal - Carboxylic acid salt - Secondary alcohol - Secondary carboxylic acid amide - Carboxamide group - Azacycle - Organic alkali metal salt - Carboxylic acid derivative - Alkanolamine - Ether - Monocarboxylic acid or derivatives - Carboxylic acid - Dialkyl ether - Organic metal halide - Organoheterocyclic compound - Oxirane - Oxacycle - Hydrocarbon derivative - Organic oxygen compound - Alcohol - Organic oxide - Organohalogen compound - Organofluoride - Organic sodium salt - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Organic salt - Carbonyl group - Organic zwitterion - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: Not available

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

• Sensitivity: Hygroscopic
• Melt Point(°C): 157-161° C (dec.)
• Molecular Weight: 612.600 g/mol
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 9
• Exact Mass: 612.225 Da
• Monoisotopic Mass: 612.225 Da
• Topological Polar Surface Area: 135.000 Ų
• Heavy Atom Count: 44
• Formal Charge: 0
• Complexity: 1050.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 6
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 2

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