8-methyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 92051
• Molecular Formular: C9H8N2O
• Molecular Mass: 160.17262
• Monoisotopic Mass: 160.06366289
• SMILES: n1c[nH]c(=O)c2cccc(c12)C
• Canonical SMILES: Cc1cccc2c1nc[nH]c2=O
• InChI: InChI=1S/C9H8N2O/c1-6-3-2-4-7-8(6)10-5-11-9(7)12/h2-5H,1H3,(H,10,11,12)
• InChIKey: GZRXSFZDLGKFLN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 8-methyl-3H-quinazolin-4-one
• Synonyms: 8-Methylquinazolin-4-ol; 8-Methylquinazolin-4(3H)-one 98%; 8-methyl-3,4-dihydroquinazolin-4-one; 8-Methylquinazolin-4(3H)-one

Database IDs

• CAS Number: 19181-54-5
• MDL Number: MFCD01685945
• PubChem SID: 162078749
• PubChem CID: 3031709

CALCULATED PROPERTIES

• Acid pKa: 10.219175
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.2336656
• LogD (pH = 7.4): 1.2376641
• Log P: 1.2381632
• Molar Refractivity: 47.9406 cm^3
• Polarizability: 16.747505 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 255 - 257°C
• Hydrophobicity(logP): 0.804

Safety Information

• Storage Warning: Irritant

Product Information

• Purity: 95%; 95+%