2-bromo-1-[3-(13C,2H3)methoxyphenyl]ethan-1-one

• ChemBase ID: 162940
• Molecular Formular: C9H9BrO2
• Molecular Mass: 230.06321484
• Monoisotopic Mass: 228.98194637
• SMILES: c1(cccc(c1)C(=O)CBr)O[13CH3]
• Canonical SMILES: BrCC(=O)c1cccc(c1)O[13CH3]
• InChI: InChI=1S/C9H9BrO2/c1-12-8-4-2-3-7(5-8)9(11)6-10/h2-5H,6H2,1H3/i1+1
• InChIKey: IOOHBIFQNQQUFI-OUBTZVSYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-bromo-1-[3-(^1^3C,^2H₃)methoxyphenyl]ethan-1-one
• IUPAC Traditional name: 2-bromo-1-[3-(^1^3C,^2H₃)methoxyphenyl]ethanone
• Synonyms: 3'-Methoxyphenacyl-13CD3 Bromide; 2-Bromo-1-(3-methoxyphenyl)ethanone-13CD3; 3-Methoxyphenacyl-13CD3 Bromide; NSC 405833-13CD3; 2-Bromo-3'-methoxyacetophenone-13CD3

Database IDs

• PubChem SID: 162257075
• PubChem CID: 71314254

CALCULATED PROPERTIES

• Acid pKa: 15.357832
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.0960612
• LogD (pH = 7.4): 2.0960612
• Log P: 2.0960612
• Molar Refractivity: 50.6607 cm^3
• Polarizability: 19.336102 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• Apperance: Brown Solid

DETAILS

Toronto Research Chemicals - B684802

Labelled derivatizing reagent.

REFERENCES

• Webster, S., et al.: Bioorg. Med. Chem. Lett., 20, 3265 (2010)
• Chezal, J., et al.: Eur. J. Med. Chem., 45, 2044 (2010)