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

• ChemBase ID: 253381
• Molecular Formular: C16H12N2O3
• Molecular Mass: 280.27808
• Monoisotopic Mass: 280.08479225
• SMILES: c1(=O)[nH]c(nc2c1cccc2)Cc1c(C(=O)O)cccc1
• Canonical SMILES: OC(=O)c1ccccc1Cc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C16H12N2O3/c19-15-12-7-3-4-8-13(12)17-14(18-15)9-10-5-1-2-6-11(10)16(20)21/h1-8H,9H2,(H,20,21)(H,17,18,19)
• InChIKey: HYGGQEMOVYEUKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03469138
• PubChem SID: 164309291
• PubChem CID: 12043560

CALCULATED PROPERTIES

• Acid pKa: 3.873223
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.62471884
• LogD (pH = 7.4): -0.96765655
• Log P: 2.1437323
• Molar Refractivity: 79.368 cm^3
• Polarizability: 28.750992 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 283 - 285°C
• Hydrophobicity(logP): 1.215

Product Information

• Purity: 95%