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Atorvastatin Cyclic (Fluorophenyl) Sodium Salt Impurity - 95%, high purity , CAS No.1315629-79-8
Basic Description
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 Temp
Store at -20°C
Shipped In
Ice chest + Ice pads
This product requires cold chain shipping. Ground and other economy services are not available.
Taxonomic Classification
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.
Names and Identifiers
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
INCHI
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
InChIKey
SJDGRTRCGRODGR-UHFFFAOYSA-M
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+]
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
Chemical and Physical Properties
Sensitivity
Hygroscopic
Melt Point(°C)
157-161° C (dec.)
Molecular Weight
612.600 g/mol
XLogP3
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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K2314140