methyl 2-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxylate

• ChemBase ID: 263355
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c1(=O)c2c(nc([nH]1)C)cc(C(=O)OC)cc2
• Canonical SMILES: COC(=O)c1ccc2c(c1)nc([nH]c2=O)C
• InChI: InChI=1S/C11H10N2O3/c1-6-12-9-5-7(11(15)16-2)3-4-8(9)10(14)13-6/h3-5H,1-2H3,(H,12,13,14)
• InChIKey: XZFQNRLWZDAFIR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 2-methyl-4-oxo-3H-quinazoline-7-carboxylate
• Synonyms: methyl 2-methyl-4-oxo-3,4-dihydroquinazoline-7-carboxylate

Database IDs

• MDL Number: MFCD09815856
• PubChem SID: 164319265
• PubChem CID: 24688933

CALCULATED PROPERTIES

• Acid pKa: 9.861465
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.77657086
• LogD (pH = 7.4): 0.7756106
• Log P: 0.77691746
• Molar Refractivity: 59.4152 cm^3
• Polarizability: 21.294874 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 274 - 276°C
• Hydrophobicity(logP): 0.879

Product Information

• Purity: 95%