tert-Buthyl Pitavastatin - ≥98% , CAS No.586966-54-3

CAS: 586966-54-3 Cat. No.: T651247 Molecular Weight: 477.57 PubChem CID: 10299312

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

tert-Buthyl Pitavastatin is the  metabolite of Pitavastatin. Pitavastatin is a potent HMG-CoA reductase inhibitor.

Form:Solid

Specifications

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

tert-Buthyl Pitavastatin is the xa0metabolitexa0of Pitavastatin. Pitavastatin is a potent HMG-CoA reductase inhibitor.

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

≥98%

Names and Identifiers

• Canonical Smiles: CC(C)(C)OC(=O)CC(CC(C=CC1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O)O
• IUPAC Name: tert-butyl (E,3R,5S)-7-[2-cyclopropyl-4-(4-fluorophenyl)quinolin-3-yl]-3,5-dihydroxyhept-6-enoate
• InChIKey: RCARMBIYAHBUHR-UQECUQMJSA-N
• INCHI: 1S/C29H32FNO4/c1-29(2,3)35-26(34)17-22(33)16-21(32)14-15-24-27(18-10-12-20(30)13-11-18)23-6-4-5-7-25(23)31-28(24)19-8-9-19/h4-7,10-15,19,21-22,32-33H,8-9,16-17H2,1-3H3/b15-14+/t21-,22-/m1/s1
• Isomeric SMILES: CC(C)(C)OC(=O)C[C@@H](C[C@@H](/C=C/C1=C(C2=CC=CC=C2N=C1C3CC3)C4=CC=C(C=C4)F)O)O
• PubChem CID: 10299312
• Molecular Weight: 477.57

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Quinolines and derivatives
      • Subclass Phenylquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Phenylquinolines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylquinolines
• Alternative Parents: Phenylpyridines Fluorobenzenes Fatty acid esters Beta hydroxy acids and derivatives Aryl fluorides Heteroaromatic compounds Secondary alcohols Carboxylic acid esters Monocarboxylic acids and derivatives Azacyclic compounds Organonitrogen compounds Organofluorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylquinoline - 4-phenylpyridine - Beta-hydroxy acid - Fatty acid ester - Fluorobenzene - Halobenzene - Aryl fluoride - Aryl halide - Monocyclic benzene moiety - Fatty acyl - Benzenoid - Pyridine - Hydroxy acid - Heteroaromatic compound - Carboxylic acid ester - Secondary alcohol - Carboxylic acid derivative - Azacycle - Monocarboxylic acid or derivatives - Organonitrogen compound - Organooxygen compound - Alcohol - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organofluoride - Organohalogen compound - Organic nitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylquinolines. These are heterocyclic compounds containing a quinoline moiety substituted with a phenyl group.
• 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

• Solubility: DMSO : 100 mg/mL (209.39 mM; Need ultrasonic)
• Molecular Weight: 477.600 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 477.232 Da
• Monoisotopic Mass: 477.232 Da
• Topological Polar Surface Area: 79.700 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 725.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 1
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 1
• Covalently-Bonded Unit Count: 1