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