7-methoxy-1,4-dihydroquinazolin-4-one

• ChemBase ID: 289423
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: O=c1nc[nH]c2c1ccc(OC)c2
• Canonical SMILES: COc1ccc2c(c1)[nH]cnc2=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-1,4-dihydroquinazolin-4-one
• IUPAC Traditional name: 7-methoxy-1H-quinazolin-4-one
• Synonyms: 7-Methoxyquinazolin-4(1H)-one

Database IDs

• CAS Number: 16064-24-7
• MDL Number: MFCD08460971
• PubChem SID: 180674954
• PubChem CID: 3792993

CALCULATED PROPERTIES

• Acid pKa: 8.588288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.0843408
• LogD (pH = 7.4): 1.0588017
• Log P: 1.0846813
• Molar Refractivity: 48.9292 cm^3
• Polarizability: 17.726213 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%