2-(4-bromophenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

• ChemBase ID: 258779
• Molecular Formular: C15H9BrN2O3
• Molecular Mass: 345.14756
• Monoisotopic Mass: 343.97965416
• SMILES: [nH]1c(nc2c(c1=O)ccc(C(=O)O)c2)c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1nc2cc(ccc2c(=O)[nH]1)C(=O)O
• InChI: InChI=1S/C15H9BrN2O3/c16-10-4-1-8(2-5-10)13-17-12-7-9(15(20)21)3-6-11(12)14(19)18-13/h1-7H,(H,20,21)(H,17,18,19)
• InChIKey: XJTCTFJCLCJVEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-bromophenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid
• IUPAC Traditional name: 2-(4-bromophenyl)-4-oxo-3H-quinazoline-7-carboxylic acid
• Synonyms: 2-(4-bromophenyl)-4-oxo-3,4-dihydroquinazoline-7-carboxylic acid

Database IDs

• MDL Number: MFCD09805293
• PubChem SID: 164314689
• PubChem CID: 18073328

CALCULATED PROPERTIES

• Acid pKa: 3.5371902
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.0864977
• LogD (pH = 7.4): -0.31381345
• Log P: 2.9158242
• Molar Refractivity: 82.9394 cm^3
• Polarizability: 29.780706 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.363

Product Information

• Purity: 95%