ethyl 6-bromo-4-oxo-3,4-dihydroquinazoline-2-carboxylate

• ChemBase ID: 258522
• Molecular Formular: C11H9BrN2O3
• Molecular Mass: 297.10476
• Monoisotopic Mass: 295.97965416
• SMILES: c1([nH]c(=O)c2c(n1)ccc(c2)Br)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2ccc(cc2c(=O)[nH]1)Br
• InChI: InChI=1S/C11H9BrN2O3/c1-2-17-11(16)9-13-8-4-3-6(12)5-7(8)10(15)14-9/h3-5H,2H2,1H3,(H,13,14,15)
• InChIKey: FBXFISPUBFVIJK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-4-oxo-3,4-dihydroquinazoline-2-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
• Synonyms: ethyl 6-bromo-4-oxo-3,4-dihydroquinazoline-2-carboxylate

Database IDs

• MDL Number: MFCD09042597
• PubChem SID: 164314432
• PubChem CID: 16770320

CALCULATED PROPERTIES

• Acid pKa: 6.8923683
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.2225764
• LogD (pH = 7.4): 1.7484561
• Log P: 2.2378225
• Molar Refractivity: 66.3253 cm^3
• Polarizability: 24.27474 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 261 - 263°C
• Hydrophobicity(logP): 1.166

Product Information

• Purity: 95%