ethyl 6-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate

• ChemBase ID: 814104
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C1(=O)CCc2ncnc(c2C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ncnc2c1CC(=O)CC2
• InChI: InChI=1S/C11H12N2O3/c1-2-16-11(15)10-8-5-7(14)3-4-9(8)12-6-13-10/h6H,2-5H2,1H3
• InChIKey: JDVGWBPJVRXZEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate
• IUPAC Traditional name: ethyl 6-oxo-7,8-dihydro-5H-quinazoline-4-carboxylate
• Synonyms: ethyl 6-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate

Database IDs

• CAS Number: 1196156-43-0

CALCULATED PROPERTIES

• Acid pKa: 11.16917
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.7428218
• LogD (pH = 7.4): 0.7427493
• Log P: 0.7428231
• Molar Refractivity: 56.824 cm^3
• Polarizability: 21.576889 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%