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

• ChemBase ID: 283220
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: N1C(=O)C(Oc2c1cc(cc2)OC)C
• Canonical SMILES: COc1ccc2c(c1)NC(=O)C(O2)C
• InChI: InChI=1S/C10H11NO3/c1-6-10(12)11-8-5-7(13-2)3-4-9(8)14-6/h3-6H,1-2H3,(H,11,12)
• InChIKey: FTHIJRUPPWMSJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD10699545
• PubChem SID: 180668751
• PubChem CID: 12213038

CALCULATED PROPERTIES

• Acid pKa: 11.339071
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.1657063
• LogD (pH = 7.4): 1.1656594
• Log P: 1.1657069
• Molar Refractivity: 51.7822 cm^3
• Polarizability: 19.540089 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 138 - 140°C
• Hydrophobicity(logP): 1.416

Product Information

• Purity: 95%