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

• ChemBase ID: 44522
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: c12c(NC(=O)C(O1)C)cc(cc2Br)OC
• Canonical SMILES: COc1cc2NC(=O)C(Oc2c(c1)Br)C
• InChI: InChI=1S/C10H10BrNO3/c1-5-10(13)12-8-4-6(14-2)3-7(11)9(8)15-5/h3-5H,1-2H3,(H,12,13)
• InChIKey: NJABTSBVZIKABX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-6-methoxy-2-methyl-3,4-dihydro-2H-1,4-benzoxazin-3-one
• IUPAC Traditional name: 8-bromo-6-methoxy-2-methyl-2,4-dihydro-1,4-benzoxazin-3-one
• Synonyms: 8-Bromo-6-methoxy-2-methyl-2H-1,4-benzoxazin-3(4H)-one

Database IDs

• MDL Number: MFCD11553068
• PubChem SID: 162049285
• PubChem CID: 45588402

CALCULATED PROPERTIES

• Acid pKa: 11.241583
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.9344589
• LogD (pH = 7.4): 1.9344001
• Log P: 1.9344596
• Molar Refractivity: 59.405 cm^3
• Polarizability: 22.478539 Å^3
• Polar Surface Area: 47.56 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 183 - 185 °C; 183-185°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%