5-hydroxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 247850
• Molecular Formular: C8H6N2O2
• Molecular Mass: 162.14544
• Monoisotopic Mass: 162.04292744
• SMILES: c12c(=O)[nH]cnc1cccc2O
• Canonical SMILES: Oc1cccc2c1c(=O)[nH]cn2
• InChI: InChI=1S/C8H6N2O2/c11-6-3-1-2-5-7(6)8(12)10-4-9-5/h1-4,11H,(H,9,10,12)
• InChIKey: FTOCEWPMEUCTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-hydroxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 5-hydroxy-3H-quinazolin-4-one
• Synonyms: 5-hydroxy-3,4-dihydroquinazolin-4-one

Database IDs

• PubChem SID: 164303760
• PubChem CID: 54489255

CALCULATED PROPERTIES

• Acid pKa: 7.7297754
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.0679595
• LogD (pH = 7.4): 0.90610427
• Log P: 1.0711765
• Molar Refractivity: 44.8803 cm^3
• Polarizability: 15.628467 Å^3
• Polar Surface Area: 61.69 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.493

Product Information

• Purity: 95%