6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

• ChemBase ID: 284187
• Molecular Formular: C9H9NO3
• Molecular Mass: 179.17266
• Monoisotopic Mass: 179.05824315
• SMILES: N1c2c(OCC1=O)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)NC(=O)CO2
• InChI: InChI=1S/C9H9NO3/c1-12-6-2-3-8-7(4-6)10-9(11)5-13-8/h2-4H,5H2,1H3,(H,10,11)
• InChIKey: YWGRZAGXNFIQBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 6-methoxy-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 6-methoxy-3,4-dihydro-2H-1,4-benzoxazin-3-one

Database IDs

• MDL Number: MFCD08272060
• PubChem SID: 180669718
• PubChem CID: 13204952

CALCULATED PROPERTIES

• Acid pKa: 11.420136
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5969422
• LogD (pH = 7.4): 0.59690326
• Log P: 0.59694266
• Molar Refractivity: 47.2883 cm^3
• Polarizability: 17.709127 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 157 - 159°C
• Hydrophobicity(logP): 0.897

Product Information

• Purity: 95%