4-methyl-5,6,7,8-tetrahydroquinazolin-7-one

• ChemBase ID: 802484
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1C(=O)Cc2ncnc(c2C1)C
• Canonical SMILES: O=C1CCc2c(C1)ncnc2C
• InChI: InChI=1S/C9H10N2O/c1-6-8-3-2-7(12)4-9(8)11-5-10-6/h5H,2-4H2,1H3
• InChIKey: KMOCZGGWUVSFCD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC Traditional name: 4-methyl-6,8-dihydro-5H-quinazolin-7-one
• Synonyms: 4-METHYL-5,6,7,8-TETRAHYDROQUINAZOLIN-7-ONE

CALCULATED PROPERTIES

• Acid pKa: 12.970404
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.83988744
• LogD (pH = 7.4): 0.83998996
• Log P: 0.8399924
• Molar Refractivity: 45.0654 cm^3
• Polarizability: 17.013386 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%