Rosuvastatin Intermediates - ≥95% , CAS No.937639-31-1

CAS: 937639-31-1 Cat. No.: R930455 PubChem CID: 16639410

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CCOP(=O)(CC1=C(N=C(N=C1C(C)C)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)OCC
• IUPAC Name: N-[5-(diethoxyphosphorylmethyl)-4-(4-fluorophenyl)-6-propan-2-ylpyrimidin-2-yl]-N-methylmethanesulfonamide
• InChIKey: WBSFJYIYABHYRN-UHFFFAOYSA-N
• INCHI: 1S/C20H29FN3O5PS/c1-7-28-30(25,29-8-2)13-17-18(14(3)4)22-20(24(5)31(6,26)27)23-19(17)15-9-11-16(21)12-10-15/h9-12,14H,7-8,13H2,1-6H3
• Isomeric SMILES: CCOP(=O)(CC1=C(N=C(N=C1C(C)C)N(C)S(=O)(=O)C)C2=CC=C(C=C2)F)OCC
• Alternate CAS: 937639-31-1
• PubChem CID: 16639410

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazines
      • Subclass Pyrimidines and pyrimidine derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazines
• Subclass: Pyrimidines and pyrimidine derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrimidines
• Alternative Parents: Dialkyl alkylphosphonates Fluorobenzenes Aryl fluorides Phosphonic acid esters Organosulfonamides Organic sulfonamides Aminosulfonyl compounds Heteroaromatic compounds Azacyclic compounds Organofluorides Organic oxides Hydrocarbon derivatives Organonitrogen compounds Organooxygen compounds Organophosphorus compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: 4-phenylpyrimidine - 5-phenylpyrimidine - Phosphonic acid diester - Dialkyl alkylphosphonate - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Phosphonic acid ester - Organic sulfonic acid amide - Organosulfonic acid amide - Benzenoid - Monocyclic benzene moiety - Sulfonyl - Aminosulfonyl compound - Organosulfonic acid or derivatives - Organic sulfonic acid or derivatives - Organophosphonic acid derivative - Heteroaromatic compound - Azacycle - Organophosphorus compound - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Organic oxide - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Organosulfur compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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

• Molecular Weight: 473.500 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 10
• Exact Mass: 473.155 Da
• Monoisotopic Mass: 473.155 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 31
• Formal Charge: 0
• Complexity: 702.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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: 1