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

• ChemBase ID: 64673
• Molecular Formular: C11H10N2O3
• Molecular Mass: 218.2087
• Monoisotopic Mass: 218.06914219
• SMILES: c12c(=O)[nH]cnc2ccc(c1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C11H10N2O3/c1-2-16-11(15)7-3-4-9-8(5-7)10(14)13-6-12-9/h3-6H,2H2,1H3,(H,12,13,14)
• InChIKey: PLBXHLDCTMXWKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 155960-91-1
• MDL Number: MFCD09839779
• PubChem SID: 162030412
• PubChem CID: 14935364

CALCULATED PROPERTIES

• Acid pKa: 10.158192
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0848757
• LogD (pH = 7.4): 1.0843594
• Log P: 1.0850267
• Molar Refractivity: 59.6733 cm^3
• Polarizability: 21.294476 Å^3
• Polar Surface Area: 67.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%