2-ethyl-3,4-dihydroquinazolin-4-one

• ChemBase ID: 58681
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: c1ccc2c(c1)c(=O)[nH]c(n2)CC
• Canonical SMILES: CCc1nc2ccccc2c(=O)[nH]1
• InChI: InChI=1S/C10H10N2O/c1-2-9-11-8-6-4-3-5-7(8)10(13)12-9/h3-6H,2H2,1H3,(H,11,12,13)
• InChIKey: LUANCFNZZLKBOQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethyl-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-ethyl-3H-quinazolin-4-one
• Synonyms: 2-Ethylquinazolin-4(3H)-one

Database IDs

• MDL Number: MFCD00247024
• PubChem SID: 162063444
• PubChem CID: 529104

CALCULATED PROPERTIES

• Acid pKa: 9.923047
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.4628166
• LogD (pH = 7.4): 1.4733994
• Log P: 1.4739764
• Molar Refractivity: 52.0168 cm^3
• Polarizability: 18.661173 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false