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

• ChemBase ID: 257782
• Molecular Formular: C12H11BrN2O3
• Molecular Mass: 311.13134
• Monoisotopic Mass: 309.99530422
• SMILES: c1(=O)c2c(nc([nH]1)CCCC(=O)O)ccc(c2)Br
• Canonical SMILES: OC(=O)CCCc1nc2ccc(cc2c(=O)[nH]1)Br
• InChI: InChI=1S/C12H11BrN2O3/c13-7-4-5-9-8(6-7)12(18)15-10(14-9)2-1-3-11(16)17/h4-6H,1-3H2,(H,16,17)(H,14,15,18)
• InChIKey: IIXLTMLFOFDVSV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(6-bromo-4-oxo-3,4-dihydroquinazolin-2-yl)butanoic acid
• IUPAC Traditional name: 4-(6-bromo-4-oxo-3H-quinazolin-2-yl)butanoic acid
• Synonyms: 4-(6-bromo-4-oxo-3,4-dihydroquinazolin-2-yl)butanoic acid

Database IDs

• MDL Number: MFCD09042596
• PubChem SID: 164313692
• PubChem CID: 16770319

CALCULATED PROPERTIES

• Acid pKa: 3.8018208
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.05039248
• LogD (pH = 7.4): -1.5164165
• Log P: 1.2911639
• Molar Refractivity: 70.507 cm^3
• Polarizability: 25.85134 Å^3
• Polar Surface Area: 78.76 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.322

Product Information

• Purity: 95%