2,4-dimethyl-5,6,7,8-tetrahydroquinazolin-7-one

• ChemBase ID: 802485
• Molecular Formular: C10H12N2O
• Molecular Mass: 176.21508
• Monoisotopic Mass: 176.09496301
• SMILES: C1C(=O)Cc2nc(nc(c2C1)C)C
• Canonical SMILES: O=C1CCc2c(C1)nc(nc2C)C
• InChI: InChI=1S/C10H12N2O/c1-6-9-4-3-8(13)5-10(9)12-7(2)11-6/h3-5H2,1-2H3
• InChIKey: UYWVXEBYIAUCRY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethyl-5,6,7,8-tetrahydroquinazolin-7-one
• IUPAC Traditional name: 2,4-dimethyl-6,8-dihydro-5H-quinazolin-7-one
• Synonyms: 2,4-DIMETHYL-5,6,7,8-TETRAHYDROQUINAZOLIN-7-ONE

CALCULATED PROPERTIES

• Acid pKa: 13.222854
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.4700521
• LogD (pH = 7.4): 1.471186
• Log P: 1.4712012
• Molar Refractivity: 49.6898 cm^3
• Polarizability: 18.775734 Å^3
• Polar Surface Area: 42.85 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%