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

• ChemBase ID: 802459
• Molecular Formular: C10H10N2O3
• Molecular Mass: 206.198
• Monoisotopic Mass: 206.06914219
• SMILES: C1(=O)CCc2nc(ncc2C1)C(=O)OC
• Canonical SMILES: COC(=O)c1ncc2c(n1)CCC(=O)C2
• InChI: InChI=1S/C10H10N2O3/c1-15-10(14)9-11-5-6-4-7(13)2-3-8(6)12-9/h5H,2-4H2,1H3
• InChIKey: PFHMLCNWVZWMDT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.172899
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.6548662
• LogD (pH = 7.4): 0.65485907
• Log P: 0.6548664
• Molar Refractivity: 52.1083 cm^3
• Polarizability: 19.755798 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%