2-Amino-4-(1-pyrazolyl)benzoic Acid - ≥97% , CAS No.1186663-55-7

CAS: 1186663-55-7 Cat. No.: A733484 Molecular Weight: 203.19 PubChem CID: 53406505

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: C1=CN(N=C1)C2=CC(=C(C=C2)C(=O)O)N
• IUPAC Name: 2-amino-4-pyrazol-1-ylbenzoic acid
• InChIKey: MCADMJGMKMNLIE-UHFFFAOYSA-N
• INCHI: 1S/C10H9N3O2/c11-9-6-7(13-5-1-4-12-13)2-3-8(9)10(14)15/h1-6H,11H2,(H,14,15)
• Isomeric SMILES: C1=CN(N=C1)C2=CC(=C(C=C2)C(=O)O)N
• PubChem CID: 53406505
• Molecular Weight: 203.19

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Pyrazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Pyrazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpyrazoles
• Alternative Parents: Aminobenzoic acids Benzoic acids Benzoyl derivatives Aniline and substituted anilines Vinylogous amides Heteroaromatic compounds Amino acids Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organooxygen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylpyrazole - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Benzoyl - Aniline or substituted anilines - Monocyclic benzene moiety - Benzenoid - Vinylogous amide - Heteroaromatic compound - Amino acid - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Carboxylic acid - Primary amine - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Amine - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organopnictogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole 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: 203.200 g/mol
• XLogP3: 1.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 2
• Exact Mass: 203.069 Da
• Monoisotopic Mass: 203.069 Da
• Topological Polar Surface Area: 81.100 Ų
• Heavy Atom Count: 15
• Formal Charge: 0
• Complexity: 247.000
• 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