5-methyl-1,4-dihydroquinazolin-4-one

• ChemBase ID: 287932
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: O=c1nc[nH]c2c1c(C)ccc2
• Canonical SMILES: Cc1cccc2c1c(=O)nc[nH]2
• InChI: InChI=1S/C9H8N2O/c1-6-3-2-4-7-8(6)9(12)11-5-10-7/h2-5H,1H3,(H,10,11,12)
• InChIKey: PXDDCBOOHGDLBL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-methyl-1H-quinazolin-4-one
• Synonyms: 5-Methyl-4-quinazolone

Database IDs

• CAS Number: 75844-41-6
• MDL Number: MFCD08436076
• PubChem SID: 180673463
• PubChem CID: 11839192

CALCULATED PROPERTIES

• Acid pKa: 8.952896
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7556114
• LogD (pH = 7.4): 1.7443721
• Log P: 1.755774
• Molar Refractivity: 47.5072 cm^3
• Polarizability: 16.954227 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%