Apixaban impurity E - ≥97% , CAS No.503614-92-4

CAS: 503614-92-4 Cat. No.: M589287 Fórmula: C₂₅H₂₄N₄O₅ Peso molecular: 460.49 Número CE: 182-712-2

GRADE & PURITY ≥97%

Synonyms

FT-0742544 | Apixaban carboxylic acid | VKR3573LDM | 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]- | 1-(4-Methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tet

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Visão geral

Product Application

1-(4-Methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5,6,7-tetrahydro-1H-pyrazolo[3,4-c]pyridine-3-carboxylic Acid is an intermediate of the synthesis of Apixaban (A726700) which is an inhibitor of blood coagulation factor Xa.

Specifications

Sinónimos

FT-0742544 | Apixaban carboxylic acid | VKR3573LDM | 1H-Pyrazolo[3,4-c]pyridine-3-carboxylic acid, 4,5,6,7-tetrahydro-1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxo-1-piperidinyl)phenyl]- | 1-(4-Methoxy-phenyl)-7-oxo-6-[4-(2-oxo-piperidin-1-yl)-phenyl]-4,5,6,7-tet

Especificações e pureza

≥97%

Condições de armazenamento de armazenamento

Store at 2-8°C,Desiccated

Enviado em

Wet ice

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Pureza

≥97%

Nomes e identificadores

• Pubchem Sid: 508817035
• Sorrisos canónicos: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)O
• IUPAC Name: 1-(4-methoxyphenyl)-7-oxo-6-[4-(2-oxopiperidin-1-yl)phenyl]-4,5-dihydropyrazolo[3,4-c]pyridine-3-carboxylic acid
• InChIKey: PPUHOTDYJQGTAE-UHFFFAOYSA-N
• INCHI: 1S/C25H24N4O5/c1-34-19-11-9-18(10-12-19)29-23-20(22(26-29)25(32)33)13-15-28(24(23)31)17-7-5-16(6-8-17)27-14-3-2-4-21(27)30/h5-12H,2-4,13-15H2,1H3,(H,32,33)
• SMILES isoméricas: COC1=CC=C(C=C1)N2C3=C(CCN(C3=O)C4=CC=C(C=C4)N5CCCCC5=O)C(=N2)C(=O)O
• Peso molecular: 460.49
• Reaxy-Rn: 14181815
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14181815&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Piperidines
• Subclass: Phenylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpiperidines
• Alternative Parents: Phenylpyrazoles Methoxyanilines 2-heteroaryl carboxamides Anisoles Methoxybenzenes Phenoxy compounds Pyrazole carboxylic acids and derivatives Alkyl aryl ethers Delta lactams Piperidinones Tertiary carboxylic acid amides Heteroaromatic compounds Carboxylic acids Azacyclic compounds Hydrocarbon derivatives Organic oxides Organonitrogen compounds Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Phenylpiperidine - Phenylpyrazole - Methoxyaniline - Anisole - Phenol ether - 2-heteroaryl carboxamide - Pyrazole-5-carboxylic acid or derivatives - Pyrazole-3-carboxylic acid or derivatives - Phenoxy compound - Methoxybenzene - Piperidinone - Delta-lactam - Alkyl aryl ether - Benzenoid - Monocyclic benzene moiety - Tertiary carboxylic acid amide - Pyrazole - Azole - Heteroaromatic compound - Carboxamide group - Lactam - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxide - Carbonyl group - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Descrição: 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

Propriedades químicas e físicas

• Solubilidade: Chloroform (Slightly)
• Sensibilidade: Moisture Sensitive
• Peso molecular: 460.500 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 460.175 Da
• Monoisotopic Mass: 460.175 Da
• Topological Polar Surface Area: 105.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 777.000
• 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