7-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 288647
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: O=c1[nH]cnc2c1ccc(C)c2
• Canonical SMILES: Cc1ccc2c(c1)nc[nH]c2=O
• InChI: InChI=1S/C9H8N2O/c1-6-2-3-7-8(4-6)10-5-11-9(7)12/h2-5H,1H3,(H,10,11,12)
• InChIKey: APPHSAIPZPYEGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-methyl-3H-quinazolin-4-one
• Synonyms: 7-Methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 75844-40-5
• MDL Number: MFCD00089490
• PubChem SID: 180674178
• PubChem CID: 330441

CALCULATED PROPERTIES

• Acid pKa: 10.266659
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.235265
• LogD (pH = 7.4): 1.2376847
• Log P: 1.2381632
• Molar Refractivity: 47.9406 cm^3
• Polarizability: 16.746546 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%