3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 308723
• Molecular Formular: C10H8N2O3
• Molecular Mass: 204.18212
• Monoisotopic Mass: 204.05349213
• SMILES: c1(=O)c2c(ncn1C)cc(C(=O)O)cc2
• Canonical SMILES: OC(=O)c1ccc2c(c1)ncn(c2=O)C
• InChI: InChI=1S/C10H8N2O3/c1-12-5-11-8-4-6(10(14)15)2-3-7(8)9(12)13/h2-5H,1H3,(H,14,15)
• InChIKey: VXTJQVWLKUDPMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 3-methyl-4-oxoquinazoline-7-carboxylic acid
• Synonyms: 3-methyl-4-oxo-3,4-dihydro-7-quinazolinecarboxylic acid

Database IDs

• CAS Number: 1060817-67-5
• MDL Number: MFCD11054010

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.3593199
• LogD (pH = 7.4): -2.7608984
• Log P: 0.42040035
• Molar Refractivity: 55.0523 cm^3
• Polarizability: 19.228872 Å^3
• Polar Surface Area: 69.97 Å^2