O-Demethyl apixaban - ≥99% , CAS No.503612-76-8

CAS: 503612-76-8 Cat. No.: O1332122 Molecular Weight: 445.5 PubChem CID: 10203943

GRADE & PURITY ≥99%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Specifications & Purity

≥99%

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

≥99%

Names and Identifiers

• Canonical Smiles: C1CCN(C(=O)C1)C2=CC=C(C=C2)N3CCC4=C(C3=O)N(N=C4C(=O)N)C5=CC=C(C=C5)O
• IUPAC Name: 1-(4-hydroxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxamide
• InChIKey: HGHLWAZFIGRAOT-UHFFFAOYSA-N
• INCHI: 1S/C24H23N5O4/c25-23(32)21-19-12-14-28(16-6-4-15(5-7-16)27-13-2-1-3-20(27)31)24(33)22(19)29(26-21)17-8-10-18(30)11-9-17/h4-11,30H,1-3,12-14H2,(H2,25,32)
• Isomeric SMILES: C1CCN(C(=O)C1)C2=CC=C(C=C2)N3CCC4=C(C3=O)N(N=C4C(=O)N)C5=CC=C(C=C5)O
• PubChem CID: 10203943
• Molecular Weight: 445.5

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Phenylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrazoles Pyridinecarboxamides Pyrazole-5-carboxamides 2-heteroaryl carboxamides Piperidinones 1-hydroxy-2-unsubstituted benzenoids Delta lactams Benzene and substituted derivatives Tertiary carboxylic acid amides Heteroaromatic compounds Primary carboxylic acid amides Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Phenylpyrazole - Pyridinecarboxamide - 2-heteroaryl carboxamide - Pyrazole-5-carboxamide - 1-hydroxy-2-unsubstituted benzenoid - Delta-lactam - Phenol - Piperidinone - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrazole - Carboxamide group - Lactam - Primary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxide - Carbonyl group - Hydrocarbon derivative - Organic oxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpiperidines. These are compounds containing a phenylpiperidine skeleton, which consists of a piperidine bound to 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

• Molecular Weight: 445.500 g/mol
• XLogP3: 1.900
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 4
• Exact Mass: 445.175 Da
• Monoisotopic Mass: 445.175 Da
• Topological Polar Surface Area: 122.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 762.000
• 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