2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoic acid

• ChemBase ID: 311258
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: n1(c(=O)c2c(nc1C)cccc2)c1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H12N2O3/c1-10-17-13-8-4-2-6-11(13)15(19)18(10)14-9-5-3-7-12(14)16(20)21/h2-9H,1H3,(H,20,21)
• InChIKey: NVCRIJIVAAYRER-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoic acid
• IUPAC Traditional name: 2-(2-methyl-4-oxoquinazolin-3-yl)benzoic acid
• Synonyms: 2-(2-methyl-4-oxoquinazolin-3(4H)-yl)benzoic acid

Database IDs

• CAS Number: 4005-06-5
• MDL Number: MFCD02197929

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.22624956
• LogD (pH = 7.4): -1.0899494
• Log P: 2.3126578
• Molar Refractivity: 79.3204 cm^3
• Polarizability: 28.928528 Å^3
• Polar Surface Area: 69.97 Å^2