4-(6-bromo-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoic acid

• ChemBase ID: 194131
• Molecular Formular: C16H11BrN2O3
• Molecular Mass: 359.17414
• Monoisotopic Mass: 357.99530422
• SMILES: c1(=O)n(c(nc2c1cc(cc2)Br)C)c1ccc(C(=O)O)cc1
• Canonical SMILES: OC(=O)c1ccc(cc1)n1c(C)nc2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C16H11BrN2O3/c1-9-18-14-7-4-11(17)8-13(14)15(20)19(9)12-5-2-10(3-6-12)16(21)22/h2-8H,1H3,(H,21,22)
• InChIKey: LNAGGRYOTSMVKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromo-2-methyl-4-oxo-3,4-dihydroquinazolin-3-yl)benzoic acid
• IUPAC Traditional name: 4-(6-bromo-2-methyl-4-oxoquinazolin-3-yl)benzoic acid

Database IDs

• PubChem SID: 164250041
• PubChem CID: 3293825

CALCULATED PROPERTIES

• Acid pKa: 4.0658092
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6349983
• LogD (pH = 7.4): -0.038706306
• Log P: 3.0814106
• Molar Refractivity: 86.9432 cm^3
• Polarizability: 31.77227 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds