7-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 245537
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c12c(=O)[nH]cnc1cc(cc2)OC
• Canonical SMILES: COc1ccc2c(c1)nc[nH]c2=O
• InChI: InChI=1S/C9H8N2O2/c1-13-6-2-3-7-8(4-6)10-5-11-9(7)12/h2-5H,1H3,(H,10,11,12)
• InChIKey: PPGWFCHOWMFNRI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methoxy-3,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-methoxy-3H-quinazolin-4-one
• Synonyms: 7-methoxy-3,4-dihydroquinazolin-4-one

Database IDs

• MDL Number: MFCD05742445
• PubChem SID: 164301447
• PubChem CID: 3792993

CALCULATED PROPERTIES

• Acid pKa: 10.286188
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5666561
• LogD (pH = 7.4): 0.5665767
• Log P: 0.56707054
• Molar Refractivity: 49.3626 cm^3
• Polarizability: 17.524275 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 251 - 253°C
• Hydrophobicity(logP): 0.662

Product Information

• Purity: 95%