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

• ChemBase ID: 113495
• Molecular Formular: C15H10N2O3
• Molecular Mass: 266.2515
• Monoisotopic Mass: 266.06914219
• SMILES: n1(c(=O)c2c(nc1)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1cnc2c(c1=O)cccc2
• InChI: InChI=1S/C15H10N2O3/c18-14-12-3-1-2-4-13(12)16-9-17(14)11-7-5-10(6-8-11)15(19)20/h1-9H,(H,19,20)
• InChIKey: GTGLPZFNBPATOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 94242-54-3
• MDL Number: MFCD03473182
• PubChem SID: 162097934
• PubChem CID: 696653

CALCULATED PROPERTIES

• Acid pKa: 4.070591
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.82211965
• LogD (pH = 7.4): -0.8532344
• Log P: 2.2639592
• Molar Refractivity: 74.8299 cm^3
• Polarizability: 27.090195 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.056
• Hydrophobicity(logP): 1.8

Product Information

• Purity: 95%; 95+%