2-{[7-(methoxycarbonyl)-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}benzoic acid

• ChemBase ID: 253571
• Molecular Formular: C18H14N2O5
• Molecular Mass: 338.31416
• Monoisotopic Mass: 338.09027156
• SMILES: c1(=O)[nH]c(nc2c1ccc(C(=O)OC)c2)Cc1c(C(=O)O)cccc1
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc([nH]c2=O)Cc1ccccc1C(=O)O
• InChI: InChI=1S/C18H14N2O5/c1-25-18(24)11-6-7-13-14(8-11)19-15(20-16(13)21)9-10-4-2-3-5-12(10)17(22)23/h2-8H,9H2,1H3,(H,22,23)(H,19,20,21)
• InChIKey: ORZHVONLWFVLRA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[7-(methoxycarbonyl)-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}benzoic acid
• IUPAC Traditional name: 2-{[7-(methoxycarbonyl)-4-oxo-3H-quinazolin-2-yl]methyl}benzoic acid
• Synonyms: 2-{[7-(methoxycarbonyl)-4-oxo-3,4-dihydroquinazolin-2-yl]methyl}benzoic acid

Database IDs

• MDL Number: MFCD02708127
• PubChem SID: 164309481
• PubChem CID: 3502412

CALCULATED PROPERTIES

• Acid pKa: 3.8631828
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.62709296
• LogD (pH = 7.4): -0.9654481
• Log P: 2.26884
• Molar Refractivity: 91.3933 cm^3
• Polarizability: 33.22484 Å^3
• Polar Surface Area: 105.06 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.29

Product Information

• Purity: 95%