6-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 75459
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c[nH]c(=O)c2cc(ccc12)C
• Canonical SMILES: Cc1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C9H8N2O/c1-6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5H,1H3,(H,10,11,12)
• InChIKey: JUCDXPIFJIVICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-methyl-3H-quinazolin-4-one
• Synonyms: 3,4-Dihydro-6-methyl-4-oxoquinazoline; 6-Methylquinazolin-4(3H)-one 98%

Database IDs

• CAS Number: 19181-53-4
• MDL Number: MFCD00673185
• PubChem SID: 162040377
• PubChem CID: 305214

CALCULATED PROPERTIES

• Acid pKa: 10.222753
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.225751
• LogD (pH = 7.4): 1.2378155
• Log P: 1.2381632
• Molar Refractivity: 47.9406 cm^3
• Polarizability: 16.746145 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant