3-(Quinazolin-4-ylamino)benzoic acid - ≥98% , CAS No.33683-29-3

CAS: 33683-29-3 Cat. No.: Q1040265 Molecular Weight: 265.270

GRADE & PURITY ≥98%

Storage

Room temperature

Specifications

Specifications & Purity

≥98%

Storage

Room temperature

Purity

≥98%

Names and Identifiers

• Canonical Smiles: C1=CC=C2C(=C1)C(=NC=N2)NC3=CC=CC(=C3)C(=O)O
• IUPAC Name: 3-(quinazolin-4-ylamino)benzoic acid
• InChIKey: IASGTMKCYAFHIU-UHFFFAOYSA-N
• INCHI: 1S/C15H11N3O2/c19-15(20)10-4-3-5-11(8-10)18-14-12-6-1-2-7-13(12)16-9-17-14/h1-9H,(H,19,20)(H,16,17,18)
• Molecular Weight: 265.270

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Aminobenzoic acids Benzoic acids Aniline and substituted anilines Benzoyl derivatives Aminopyrimidines and derivatives Imidolactams Heteroaromatic compounds Amino acids Secondary amines Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Organopnictogen compounds Organooxygen compounds Hydrocarbon derivatives Organic oxides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Aminobenzoic acid - Aminobenzoic acid or derivatives - Benzoic acid or derivatives - Benzoic acid - Aniline or substituted anilines - Benzoyl - Aminopyrimidine - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - Heteroaromatic compound - Amino acid or derivatives - Amino acid - Azacycle - Secondary amine - Carboxylic acid derivative - Carboxylic acid - Monocarboxylic acid or derivatives - Organic nitrogen compound - Amine - Hydrocarbon derivative - Organooxygen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Organonitrogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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: 265.270 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 265.085 Da
• Monoisotopic Mass: 265.085 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 20
• Formal Charge: 0
• Complexity: 350.000
• 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