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3-Bromopyruvic acid

CAT: 0607-B7922-25000Size: 25 gDry Ice: NoHazardous: No
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CAT#:0607-B7922-25000Size:25 g
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Description
HB7922exokinase II inhibitor
CAS Number
1113-59-3
Product Name Alternative
3-bromo-2-oxopropanoic acid
Sequence
Bromopyruvic acid; Hexokinase II Inhibitor II, 3-BP
Purity
0.98
Form
A solid
Solubility
≥16.7 mg/mL in H2O; ≥23.55 mg/mL in DMSO; ≥49.5 mg/mL in EtOH
Smiles
BrCC(C(O)=O)=O
Molecular Formula
C3H3BrO3
Molecular Weight
166.96
Shipping Conditions
Blue ice
Storage Conditions
Store at -20°C.

Chemical Information

Bromopyruvic Acid

3-bromopyruvic acid is a 2-oxo monocarboxylic acid that is pyruvic acid in which one of the methyl hydrogens is replaced by bromine. Synthetic brominated derivative and structural analog of pyruvic acid. Highly reactive alkylating agent. Anti-cancer drug. It has a role as an alkylating agent and an antineoplastic agent. It is a 2-oxo monocarboxylic acid and an organobromine compound. It is functionally related to a pyruvic acid. It is a conjugate acid of a 3-bromopyruvate.

CAS Number1113-59-3
PubChem CID70684
IUPAC Name3-bromo-2-oxopropanoic acid
Molecular FormulaC3H3BrO3
Molecular Weight166.96
XLogP0.5
Topological Polar Surface Area54.4
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Heavy Atom Count7
Formal Charge0
Complexity98
SMILES
C(C(=O)C(=O)O)Br
InChI
InChI=1S/C3H3BrO3/c4-1-2(5)3(6)7/h1H2,(H,6,7)
InChIKey
PRRZDZJYSJLDBS-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Bromopyruvic Acid
CAS: 1113-59-3
CID: 70684
Formula: C3H3BrO3
MW: 166.96
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight166.96
XLogP30.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count3
Rotatable Bond Count2
Exact Mass165.92656
Monoisotopic Mass165.92656
Topological Polar Surface Area54.4 Ų
Heavy Atom Count7
Formal Charge0
Complexity98.4
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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