4-(4-Hydroxy-6-methyl-pyrimidin-2-ylamino)-benzoic acid - ≥97% , CAS No.99989-32-9

CAS: 99989-32-9 Cat. No.: H1014095 Molecular Weight: 245.230

GRADE & PURITY ≥97%

Storage

Room temperature

Specifications

Specifications & Purity

≥97%

Storage

Room temperature

Purity

≥97%

Names and Identifiers

• Canonical Smiles: CC1=CC(=O)NC(=N1)NC2=CC=C(C=C2)C(=O)O
• IUPAC Name: 4-[(4-methyl-6-oxo-1H-pyrimidin-2-yl)amino]benzoic acid
• InChIKey: MOXOHCNEDWVSIE-UHFFFAOYSA-N
• INCHI: 1S/C12H11N3O3/c1-7-6-10(16)15-12(13-7)14-9-4-2-8(3-5-9)11(17)18/h2-6H,1H3,(H,17,18)(H2,13,14,15,16)
• Molecular Weight: 245.230

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzoic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoic acids
• Alternative Parents: Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Pyrimidones Hydropyrimidines Heteroaromatic compounds Vinylogous amides Amino acids Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Secondary amines Organic oxides Hydrocarbon derivatives Organopnictogen compounds Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Benzoic acid - Benzoyl - Aniline or substituted anilines - Aminopyrimidine - Pyrimidone - Hydropyrimidine - Pyrimidine - Vinylogous amide - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Organoheterocyclic compound - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Amine - Organic oxide - Organonitrogen compound - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoic acids. These are organic Compounds containing a benzene ring which bears at least one carboxyl 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: 245.230 g/mol
• XLogP3: 0.600
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 245.08 Da
• Monoisotopic Mass: 245.08 Da
• Topological Polar Surface Area: 90.800 Ų
• Heavy Atom Count: 18
• Formal Charge: 0
• Complexity: 420.000
• 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