CAS 2632-13-5|2-Bromo-4'-methoxyacetophenone|4-Methoxyphenacyl bromide|4-(Bromoacetyl)anisole|2-bromo-1-(4-methoxyphenyl)ethan-1-one|2-bromo-1-(4-methoxyphenyl)ethanone|2-Bromo-1-(4-methoxyphenyl)et...

General Information

Structure

Molecular Formula

C₉H₉BrO₂

Molecular Mass

229.07056

Exact Mass

227.97859153

Charge

InChI

InChI=1S/C9H9BrO2/c1-12-8-4-2-7(3-5-8)9(11)6-10/h2-5H,6H2,1H3

InChIKey

XQJAHBHCLXUGEP-UHFFFAOYSA-N

Canonic Smiles

BrCC(=O)c1ccc(cc1)OC

Isomeric Smiles

O=C(c1ccc(cc1)OC)CBr

Calculated Properties

JChem

Acid pKa

15.682729

H Acceptors

H Donor

LogD (pH = 5.5)

2.0960612

LogD (pH = 7.4)

2.0960612

Log P

2.0960612

Molar Refractivity

50.6607

Polarizability

19.334612

Polar Surface Area

26.3

Rotatable Bonds

Lipinski's Rule of Five

true

Data Source

Names and Identifiers

Synonyms

2-Bromo-4'-methoxyacetophenone4-Methoxyphenacyl bromide4-(Bromoacetyl)anisole2-Bromo-1-(4-methoxyphenyl)ethan-1-one2-bromo-1-(4-methoxyphenyl)ethan-1-one4-Methoxyphenacyl bromideω-溴-4-甲氧基苯乙酮ω-Bromo-4-methoxyacetophenone4-甲氧基苯甲酰基甲基溴2-Bromo-4′-methoxyacetophenone2-溴-4′-甲氧基苯乙酮Bromomethyl 4-Methoxyphenyl Ketoneα-Bromo-4'-methoxyacetophenone4-Methoxy-2'-bromoacetophenoneNSC 1290102-(4-Methoxyphenyl)-2-oxoethyl bromide2-bromo-1-(4-methoxyphenyl)ethanoneα-Bromo-p-methoxyacetophenoneBromomethyl p-Methoxyphenyl Ketonep-Methoxyphenacyl Bromideω-Bromo-p-methoxyacetophenone2-Bromo-1-(4-methoxyphenyl)-1-ethanone2-Bromo-1-[4-(methyloxy)phenyl]ethanone2-Bromo-p-methoxyacetophenone4'-Methoxyphenacyl Bromide2-Bromo-1-(4-methoxyphenyl)ethanoneBromomethyl p-Anisyl Ketone2-Bromo-4'-methoxyacetophenoneω-Bromo-4'-methoxyacetophenonealpha-Bromo-4-methoxyacetophenone2-Bromo-4'-methoxyacetophenone2-溴-4'-甲氧基苯乙酮

IUPAC name

2-bromo-1-(4-methoxyphenyl)ethan-1-one

IUPAC Traditional name

2-bromo-1-(4-methoxyphenyl)ethanone

Names and Identifiers

Registration numbers

MDL Number

CAS Number

EC Number

Beilstein Number

PubChem SID

PubChem CID

Registration numbers

Properties

Physical Property

Melting Point

69-71°C

69-71 °C(lit.)

69-72 °C

68-72°C

Pharmacology Properties

Gene Information

human ... PTPN6(5777)

Properties

Related Proteins

No Data Available

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Molecular Spectra

No Data Available

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Molecule Details

Sigma Aldrich

115665

Packaging
5, 25, 100 g in glass bottle

TRC

B684720

2-Bromo-4'-methoxyacetophenone is a α-haloacetophenone derivatives tested for inhibition of protein tyrosine phosphatases SHP-1 and PTP1B.

Molecule Details

References

PubChem Literature

From Data Sources

• Taylor, W., et al.: Bioorg. Med. Chem., 4, 1515 (1996)

• Elchelby, M., et al.: Science, 283, 1544 (1996)

• Shen, K., et al.: J. Biol. Chem., 276, 47311 (1996)

• Wang, P., et al.: Biochemistry, 41, 6202 (1996)

• Reagent for protection of carboxylic acids as 4-methoxyphenacyl esters, which may be prepared in the presence of KF as base: Synthesis, 897 (1981) andcan be cleaved photolytically: J. Org. Chem., 38, 3771 (1973). Peptide bonds are generally unaffected by irradiation but some cleavage of trityl protecting groups may occur. See also Appendix 6. For further discussion of this and other photo-removable protecting groups, see: Synthesis, 1 (1980); Org. Photochem., 9, 225 (1987).

References

Bioactivity

PubChem BioAssay

Bioactivity