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

• ChemBase ID: 802474
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C1C(=O)Cc2ncnc(c2C1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncnc2c1CCC(=O)C2
• InChI: InChI=1S/C10H10N2O3/c1-15-10(14)9-7-3-2-6(13)4-8(7)11-5-12-9/h5H,2-4H2,1H3
• InChIKey: HAQPHRZMBHCCKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate
• IUPAC Traditional name: methyl 7-oxo-6,8-dihydro-5H-quinazoline-4-carboxylate
• Synonyms: METHYL 7-OXO-5,6,7,8-TETRAHYDROQUINAZOLINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 11.992897
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8979491
• LogD (pH = 7.4): 0.8979385
• Log P: 0.8979496
• Molar Refractivity: 52.1272 cm^3
• Polarizability: 19.750755 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%