2-bromo-1-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)butan-1-one

• ChemBase ID: 35685
• Molecular Formular: C13H16BrNO2
• Molecular Mass: 298.17564
• Monoisotopic Mass: 297.03644076
• SMILES: N1(C(=O)C(Br)CC)c2c(OCC1)ccc(c2)C
• Canonical SMILES: CCC(C(=O)N1CCOc2c1cc(C)cc2)Br
• InChI: InChI=1S/C13H16BrNO2/c1-3-10(14)13(16)15-6-7-17-12-5-4-9(2)8-11(12)15/h4-5,8,10H,3,6-7H2,1-2H3
• InChIKey: KEPSWUJICNXFDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-(6-methyl-3,4-dihydro-2H-1,4-benzoxazin-4-yl)butan-1-one
• IUPAC Traditional name: 2-bromo-1-(6-methyl-2,3-dihydro-1,4-benzoxazin-4-yl)butan-1-one
• Synonyms: 4-(2-Bromobutanoyl)-6-methyl-3,4-dihydro-2H-1,4-benzoxazine

Database IDs

• MDL Number: MFCD12027343
• PubChem SID: 160998992
• PubChem CID: 25219758

CALCULATED PROPERTIES

• Acid pKa: 19.147436
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.073373
• LogD (pH = 7.4): 3.073373
• Log P: 3.073373
• Molar Refractivity: 70.3269 cm^3
• Polarizability: 27.002008 Å^3
• Polar Surface Area: 29.54 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false