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

• ChemBase ID: 804609
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1CCc2nc(ncc2C1=O)C
• Canonical SMILES: Cc1nc2CCCC(=O)c2cn1
• InChI: InChI=1S/C9H10N2O/c1-6-10-5-7-8(11-6)3-2-4-9(7)12/h5H,2-4H2,1H3
• InChIKey: CDRUDZHKSWWRRE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5,6,7,8-tetrahydroquinazolin-5-one
• IUPAC Traditional name: 2-methyl-7,8-dihydro-6H-quinazolin-5-one
• Synonyms: 2-METHYL-7,8-DIHYDRO-6H-QUINAZOLIN-5-ONE

CALCULATED PROPERTIES

• Acid pKa: 15.616415
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.6341108
• LogD (pH = 7.4): 0.6341285
• Log P: 0.6341287
• Molar Refractivity: 45.1916 cm^3
• Polarizability: 17.00118 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%