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

• ChemBase ID: 251866
• Molecular Formular: C11H9BrN2O3
• Molecular Mass: 297.10476
• Monoisotopic Mass: 295.97965416
• SMILES: c1(=O)c2c(ncn1CCC(=O)O)ccc(c2)Br
• Canonical SMILES: OC(=O)CCn1cnc2c(c1=O)cc(cc2)Br
• InChI: InChI=1S/C11H9BrN2O3/c12-7-1-2-9-8(5-7)11(17)14(6-13-9)4-3-10(15)16/h1-2,5-6H,3-4H2,(H,15,16)
• InChIKey: AEZBMKGUVYPCAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(6-bromo-4-oxo-3,4-dihydroquinazolin-3-yl)propanoic acid
• IUPAC Traditional name: 3-(6-bromo-4-oxoquinazolin-3-yl)propanoic acid
• Synonyms: 3-(6-bromo-4-oxoquinazolin-3(4H)-yl)propanoic acid

Database IDs

• MDL Number: MFCD09040369
• PubChem SID: 164307776
• PubChem CID: 13442405

CALCULATED PROPERTIES

• Acid pKa: 2.6512384
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.0077121
• LogD (pH = 7.4): -2.0392199
• Log P: 0.8533104
• Molar Refractivity: 66.2029 cm^3
• Polarizability: 24.049767 Å^3
• Polar Surface Area: 69.97 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.328

Product Information

• Purity: 95%