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

• ChemBase ID: 806663
• Molecular Formular: C9H10N2O
• Molecular Mass: 162.1885
• Monoisotopic Mass: 162.07931295
• SMILES: C1(=O)CCc2nc(ncc2C1)C
• Canonical SMILES: O=C1CCc2c(C1)cnc(n2)C
• InChI: InChI=1S/C9H10N2O/c1-6-10-5-7-4-8(12)2-3-9(7)11-6/h5H,2-4H2,1H3
• InChIKey: DBXWCTSAJORLBN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

CALCULATED PROPERTIES

• Acid pKa: 12.994766
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.81283313
• LogD (pH = 7.4): 0.8130085
• Log P: 0.8130119
• Molar Refractivity: 45.0465 cm^3
• Polarizability: 17.014597 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%