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

• ChemBase ID: 250564
• Molecular Formular: C10H10N2O2
• Molecular Mass: 190.1986
• Monoisotopic Mass: 190.07422757
• SMILES: n1(c(nc2c(c1=O)cccc2)O)CC
• Canonical SMILES: CCn1c(O)nc2c(c1=O)cccc2
• InChI: InChI=1S/C10H10N2O2/c1-2-12-9(13)7-5-3-4-6-8(7)11-10(12)14/h3-6H,2H2,1H3,(H,11,14)
• InChIKey: LPMHWRUMVIPIGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00262952
• PubChem SID: 164306474
• PubChem CID: 747439

CALCULATED PROPERTIES

• Acid pKa: 6.8521647
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8083737
• LogD (pH = 7.4): 1.1716162
• Log P: 1.8273216
• Molar Refractivity: 54.1765 cm^3
• Polarizability: 19.1245 Å^3
• Polar Surface Area: 52.9 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.417

Product Information

• Purity: 95%