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

• ChemBase ID: 194510
• Molecular Formular: C16H11BrN2O3
• Molecular Mass: 359.17414
• Monoisotopic Mass: 357.99530422
• SMILES: n1(c(=O)c2c(nc1C)ccc(c2)Br)c1cc(C(=O)O)ccc1
• Canonical SMILES: Brc1ccc2c(c1)c(=O)n(c(n2)C)c1cccc(c1)C(=O)O
• InChI: InChI=1S/C16H11BrN2O3/c1-9-18-14-6-5-11(17)8-13(14)15(20)19(9)12-4-2-3-10(7-12)16(21)22/h2-8H,1H3,(H,21,22)
• InChIKey: LIKUWYHOOLUQNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250420
• PubChem CID: 1748068

CALCULATED PROPERTIES

• Acid pKa: 3.8980427
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4738266
• LogD (pH = 7.4): -0.13319185
• Log P: 3.0814106
• Molar Refractivity: 86.9432 cm^3
• Polarizability: 31.772163 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