3-Bromopyruvic acid

CAT: 0926-FB34045-01Size: 10 gDry Ice: NoHazardous: No

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CAT#:0926-FB34045-01Size:10 g

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CAS Number

1113-59-3

MDL Number

MFCD00002587

Smiles

C (C (=O) C (=O) O) Br

Molecular Formula

C3H3BrO3

Molecular Weight

166.96 g/mol

Controlled

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 Number	1113-59-3
PubChem CID	70684
IUPAC Name	3-bromo-2-oxopropanoic acid
Molecular Formula	C3H3BrO3
Molecular Weight	166.96
XLogP	0.5
Topological Polar Surface Area	54.4
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Heavy Atom Count	7
Formal Charge	0
Complexity	98

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

CAS: 1113-59-3

CID: 70684

Formula: C3H3BrO3

MW: 166.96

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	166.96
XLogP3	0.5
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	3
Rotatable Bond Count	2
Exact Mass	165.92656
Monoisotopic Mass	165.92656
Topological Polar Surface Area	54.4 Å²
Heavy Atom Count	7
Formal Charge	0
Complexity	98.4
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	1
Compound Is Canonicalized	Yes

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Alternative Products

Catalog	Name
B7922-5000	3-Bromopyruvic acid

3-Bromopyruvic acid

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