ethyl 2-chloro-6-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate

• ChemBase ID: 814103
• Molecular Formular: C11H11ClN2O3
• Molecular Mass: 254.66964
• Monoisotopic Mass: 254.0458199
• SMILES: C1(=O)CCc2nc(nc(c2C1)C(=O)OCC)Cl
• Canonical SMILES: CCOC(=O)c1nc(Cl)nc2c1CC(=O)CC2
• InChI: InChI=1S/C11H11ClN2O3/c1-2-17-10(16)9-7-5-6(15)3-4-8(7)13-11(12)14-9/h2-5H2,1H3
• InChIKey: XAHBNKITTDPZFI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-chloro-6-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate
• IUPAC Traditional name: ethyl 2-chloro-6-oxo-7,8-dihydro-5H-quinazoline-4-carboxylate
• Synonyms: ethyl 2-chloro-6-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate

Database IDs

• CAS Number: 1196154-05-8

CALCULATED PROPERTIES

• Acid pKa: 11.103055
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.6513724
• LogD (pH = 7.4): 1.6512876
• Log P: 1.6513735
• Molar Refractivity: 62.3226 cm^3
• Polarizability: 23.64223 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%