3-[(1-methyl-1H-pyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid - ≥95% , CAS No.361986-58-5

CAS: 361986-58-5 Cat. No.: M1057872 Molecular Weight: 269.260

GRADE & PURITY ≥95%

Storage

Room temperature

Specifications

Specifications & Purity

≥95%

Storage

Room temperature

Purity

≥95%

Names and Identifiers

• Canonical Smiles: CN1C2=NC=NC(=C2C=N1)NC3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-[(1-methylpyrazolo[3,4-d]pyrimidin-4-yl)amino]benzoic acid
• InChIKey: OCHDRKQTIRJRGE-UHFFFAOYSA-N
• INCHI: 1S/C13H11N5O2/c1-18-12-10(6-16-18)11(14-7-15-12)17-9-4-2-3-8(5-9)13(19)20/h2-7H,1H3,(H,19,20)(H,14,15,17)
• Molecular Weight: 269.260

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzoic acids and derivatives
        • Level5 Aminobenzoic acids and derivatives
          • Level6 Aminobenzoic acids

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Aminobenzoic acids and derivatives
• Direct Parent: Aminobenzoic acids
• Alternative Parents: Pyrazolo[3,4-d]pyrimidines Benzoic acids Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Imidolactams Pyrazoles Heteroaromatic compounds Amino acids Secondary amines Monocarboxylic acids and derivatives Azacyclic compounds Carboxylic acids Hydrocarbon derivatives Organic oxides Organooxygen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminobenzoic acid - Benzoic acid - Pyrazolopyrimidine - Pyrazolo[3,4-d]pyrimidine - Benzoyl - Aniline or substituted anilines - Aminopyrimidine - Imidolactam - Pyrimidine - Heteroaromatic compound - Azole - Pyrazole - Amino acid - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Secondary amine - Organic nitrogen compound - Amine - Organic oxygen compound - Organic oxide - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminobenzoic acids. These are benzoic acids containing an amine group attached to the benzene moiety.
• 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: 269.260 g/mol
• XLogP3: 1.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 3
• Exact Mass: 269.091 Da
• Monoisotopic Mass: 269.091 Da
• Topological Polar Surface Area: 92.900 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 367.000
• 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