3-Bromo-2-oxobutyric acid methyl ester - CAS 34329-73-2

Name: 3-Bromo-2-oxobutyric acid methyl ester
Brand: BOC Sciences
Rating: 5 (1 reviews)

Catalog:	BB022075
Product Name:	3-Bromo-2-oxobutyric acid methyl ester
CAS:	34329-73-2
Synonyms:	methyl 3-bromo-2-oxobutanoate

Technical Data

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Computed Properties

IUPAC Name:	methyl 3-bromo-2-oxobutanoate
Description:	3-Bromo-2-oxobutyric acid methyl ester (CAS# 34329-73-2) is an phosphoenolpyruvate analog and have been used to study pyruvate kinase.
Molecular Weight:	195.01
Molecular Formula:	C5H7BrO3
Canonical SMILES:	CC(C(=O)C(=O)OC)Br
InChI:	InChI=1S/C5H7BrO3/c1-3(6)4(7)5(8)9-2/h3H,1-2H3
InChI Key:	HYDCQMJFDPQCJH-UHFFFAOYSA-N
Purity:	90 %
MDL:	MFCD11227208
LogP:	0.51190

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Related Functional Groups

Carbonyl Compounds

[91125-43-8]C15H22O5S.Na
Sulfophenyl nonanoate sodium salt
[51493-02-8]C5H10ClNO
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[70199-62-1]C8H10ClNO
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[35153-16-3]C16H30O2
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[55441-25-3]C8H7N3O
1-(2-Cyanophenyl)urea

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GHS Hazard Statement:	H302 (100%): Harmful if swallowed [Warning Acute toxicity, oral]
Precautionary Statement:	P261, P264, P270, P272, P280, P301+P312, P302+P352, P321, P330, P333+P313, P363, and P501
Signal Word:	Warning

Publication Number	Title	Priority Date
WO-2021154842-A1	Compounds, compositions and methods for stabilizing transthyretin and inhibiting transthyretin misfolding	20200128
US-2019382354-A1	PHENYL AND PYRIDINYL SUBSTITUTED IMIDAZOLES AS MODULATORS OF RORyT	20180618
WO-2019244000-A1	Phenyl and pyridinyl substituted imidazoles as modulators of roryt	20180618
CN-112334450-A	Phenyl and pyridyl substituted imidazoles as modulators of ROR Î³ t	20180618
EP-3807251-A1	Phenyl and pyridinyl substituted imidazoles as modulators of roryt	20180618

Complexity:	132
Compound Is Canonicalized:	Yes
Covalently-Bonded Unit Count:	1
Defined Atom Stereocenter Count:	0
Defined Bond Stereocenter Count:	0
Exact Mass:	193.95786
Formal Charge:	0
Heavy Atom Count:	9
Hydrogen Bond Acceptor Count:	3
Hydrogen Bond Donor Count:	0
Isotope Atom Count:	0
Monoisotopic Mass:	193.95786
Rotatable Bond Count:	3
Topological Polar Surface Area:	43.4 Å²
Undefined Atom Stereocenter Count:	1
Undefined Bond Stereocenter Count:	0
XLogP3:	1.2