6,7-dimethoxy-2-methyl-4H-3,1-benzoxazin-4-one

• ChemBase ID: 119370
• Molecular Formular: C11H11NO4
• Molecular Mass: 221.20934
• Monoisotopic Mass: 221.06880784
• SMILES: c12c(=O)oc(nc1cc(c(c2)OC)OC)C
• Canonical SMILES: COc1cc2nc(C)oc(=O)c2cc1OC
• InChI: InChI=1S/C11H11NO4/c1-6-12-8-5-10(15-3)9(14-2)4-7(8)11(13)16-6/h4-5H,1-3H3
• InChIKey: WXCFBRKFNFJAGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-2-methyl-4H-3,1-benzoxazin-4-one
• IUPAC Traditional name: 6,7-dimethoxy-2-methyl-3,1-benzoxazin-4-one
• Synonyms: 6,7-dimethoxy-2-methyl-4H-3,1-benzoxazin-4-one; 6,7-dimethoxy-2-methyl-4H-benzo[d][1,3]oxazin-4-one

Database IDs

• MDL Number: MFCD00067747
• PubChem SID: 162107548
• PubChem CID: 223000

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.1872585
• LogD (pH = 7.4): 1.1872586
• Log P: 1.1872586
• Molar Refractivity: 58.3665 cm^3
• Polarizability: 21.658588 Å^3
• Polar Surface Area: 57.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 0.709

Product Information

• Purity: 95%
• Classification: Derivatives & analogs of Natural Compounds