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

• ChemBase ID: 246653
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: n1(c(=O)c2c(nc1C)cccc2)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(C)nc2c(c1=O)cccc2
• InChI: InChI=1S/C16H12N2O3/c1-10-17-14-5-3-2-4-13(14)15(19)18(10)12-8-6-11(7-9-12)16(20)21/h2-9H,1H3,(H,20,21)
• InChIKey: KZZXWFMSTZOYOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 4005-05-4
• MDL Number: MFCD01996102
• PubChem SID: 164302563
• PubChem CID: 919994

CALCULATED PROPERTIES

• Acid pKa: 4.0658226
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.86625755
• LogD (pH = 7.4): -0.8074513
• Log P: 2.3126578
• Molar Refractivity: 79.3204 cm^3
• Polarizability: 28.926197 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 220 - 222°C
• Hydrophobicity(logP): 2.299

Product Information

• Purity: 95%