6-ethoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 52669
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: c1(ccc2c(c1)c(=O)[nH]cn2)OCC
• Canonical SMILES: CCOc1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C10H10N2O2/c1-2-14-7-3-4-9-8(5-7)10(13)12-6-11-9/h3-6H,2H2,1H3,(H,11,12,13)
• InChIKey: NWDVYRHGDRXTQY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-ethoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 6-ethoxy-3H-quinazolin-4-one
• Synonyms: 6-Ethoxyquinazolin-4(3H)-one

Database IDs

• CAS Number: 155960-97-7
• MDL Number: MFCD14708213
• PubChem SID: 162057432
• PubChem CID: 14935363

CALCULATED PROPERTIES

• Acid pKa: 10.164816
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.912623
• LogD (pH = 7.4): 0.92348135
• Log P: 0.9238785
• Molar Refractivity: 54.1112 cm^3
• Polarizability: 19.356606 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%