methyl 2-methyl-7-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate

• ChemBase ID: 802475
• Molecular Formular: C11H12N2O3
• Molecular Mass: 220.22458
• Monoisotopic Mass: 220.08479225
• SMILES: C1C(=O)Cc2nc(nc(c2C1)C(=O)OC)C
• Canonical SMILES: COC(=O)c1nc(C)nc2c1CCC(=O)C2
• InChI: InChI=1S/C11H12N2O3/c1-6-12-9-5-7(14)3-4-8(9)10(13-6)11(15)16-2/h3-5H2,1-2H3
• InChIKey: GBIZRGYQAUWRQR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-7-oxo-5,6,7,8-tetrahydroquinazoline-4-carboxylate
• IUPAC Traditional name: methyl 2-methyl-7-oxo-6,8-dihydro-5H-quinazoline-4-carboxylate
• Synonyms: METHYL 2-METHYL-7-OXO-5,6,7,8-TETRAHYDROQUINAZOLINE-4-CARBOXYLATE

CALCULATED PROPERTIES

• Acid pKa: 12.254246
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.3130523
• LogD (pH = 7.4): 1.3130496
• Log P: 1.3130556
• Molar Refractivity: 56.7516 cm^3
• Polarizability: 21.504587 Å^3
• Polar Surface Area: 69.15 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%