ethyl 7-oxo-5,6,7,8-tetrahydroquinazoline-2-carboxylate

• ChemBase ID: 802471
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C1C(=O)Cc2nc(ncc2C1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1nc2CC(=O)CCc2cn1
• InChI: InChI=1S/C11H12N2O3/c1-2-16-11(15)10-12-6-7-3-4-8(14)5-9(7)13-10/h6H,2-5H2,1H3
• InChIKey: TZTOUBPGIOWNJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-oxo-5,6,7,8-tetrahydroquinazoline-2-carboxylate
• IUPAC Traditional name: ethyl 7-oxo-6,8-dihydro-5H-quinazoline-2-carboxylate
• Synonyms: ETHYL 7-OXO-5,6,7,8-TETRAHYDROQUINAZOLINE-2-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 12.475606
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.4621118
• LogD (pH = 7.4): 1.4621083
• Log P: 1.462112
• Molar Refractivity: 56.9087 cm^3
• Polarizability: 21.582172 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%