2-{[2-(Trifluoromethyl)quinazolin-4-yl]amino}acetic acid - ≥98% , CAS No.927969-20-8

CAS: 927969-20-8 Cat. No.: T1037793 Molecular Weight: 271.190

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)C(F)(F)F)NCC(=O)O
• IUPAC Name: 2-[[2-(trifluoromethyl)quinazolin-4-yl]amino]acetic acid
• InChIKey: BTRMSWZRDKORIF-UHFFFAOYSA-N
• INCHI: 1S/C11H8F3N3O2/c12-11(13,14)10-16-7-4-2-1-3-6(7)9(17-10)15-5-8(18)19/h1-4H,5H2,(H,18,19)(H,15,16,17)
• Molecular Weight: 271.190

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: Alpha amino acids and derivatives Aminopyrimidines and derivatives Benzenoids Heteroaromatic compounds Carboxylic acid salts Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Organic oxides Carbonyl compounds Organic salts Alkyl fluorides Organic zwitterions Organofluorides Amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Alpha-amino acid or derivatives - Aminopyrimidine - Benzenoid - Pyrimidine - Heteroaromatic compound - Carboxylic acid salt - Carboxylic acid derivative - Azacycle - Carboxylic acid - Monocarboxylic acid or derivatives - Alkyl fluoride - Organooxygen compound - Organonitrogen compound - Organofluoride - Organohalogen compound - Organic zwitterion - Organic salt - Hydrocarbon derivative - Organic oxide - Carbonyl group - Organic oxygen compound - Amine - Organic nitrogen compound - Alkyl halide - 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: 271.190 g/mol
• XLogP3: 2.400
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 3
• Exact Mass: 271.057 Da
• Monoisotopic Mass: 271.057 Da
• Topological Polar Surface Area: 75.100 Ų
• Heavy Atom Count: 19
• Formal Charge: 0
• Complexity: 338.000
• 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