2-ethyl-1,4-dihydroquinazolin-4-one

• ChemBase ID: 287864
• Molecular Formular: C10H10N2O
• Molecular Mass: 174.1992
• Monoisotopic Mass: 174.07931295
• SMILES: O=c1nc(CC)[nH]c2c1cccc2
• Canonical SMILES: CCc1nc(=O)c2c([nH]1)cccc2
• 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-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 2-ethyl-1H-quinazolin-4-one
• Synonyms: 2-Ethylquinazolin-4(1H)-one

Database IDs

• CAS Number: 3137-64-2
• PubChem SID: 180673395
• PubChem CID: 529104

CALCULATED PROPERTIES

• Acid pKa: 8.655588
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9912893
• LogD (pH = 7.4): 1.9693131
• Log P: 1.9915872
• Molar Refractivity: 51.5834 cm^3
• Polarizability: 18.869621 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%