6-methoxy-3,4-dihydroquinazolin-4-one

• ChemBase ID: 796066
• Molecular Formular: C9H8N2O2
• Molecular Mass: 176.17202
• Monoisotopic Mass: 176.05857751
• SMILES: c1(ccc2nc[nH]c(=O)c2c1)OC
• Canonical SMILES: COc1ccc2c(c1)c(=O)[nH]cn2
• InChI: InChI=1S/C9H8N2O2/c1-13-6-2-3-8-7(4-6)9(12)11-5-10-8/h2-5H,1H3,(H,10,11,12)
• InChIKey: NOFVNLZQAOGUIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 19181-64-7

CALCULATED PROPERTIES

• Acid pKa: 10.165082
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55549
• LogD (pH = 7.4): 0.5666812
• Log P: 0.56707054
• Molar Refractivity: 49.3626 cm^3
• Polarizability: 17.524002 Å^3
• Polar Surface Area: 50.69 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%