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3-BrOP

CAT: 0127-OR1002198-02Size: 250 mgDry Ice: NoHazardous: No
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CAT#:0127-OR1002198-02Size:250 mg
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CAS Number
629659-95-6
Purity
80%
Smiles
O=C(OCCC)C(CBr)=O

Chemical Information

3-Bromo-2-oxopropionate-1-propyl ester

glycolysis inhibitor

CAS Number629659-95-6
PubChem CID11513992
IUPAC Namepropyl 3-bromo-2-oxopropanoate
Molecular FormulaC6H9BrO3
Molecular Weight209.04
XLogP1.7
Topological Polar Surface Area43.4
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Heavy Atom Count10
Formal Charge0
Complexity133
SMILES
CCCOC(=O)C(=O)CBr
InChI
InChI=1S/C6H9BrO3/c1-2-3-10-6(9)5(8)4-7/h2-4H2,1H3
InChIKey
KVEZNWYEYNDLSN-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of 3-Bromo-2-oxopropionate-1-propyl ester
CAS: 629659-95-6
CID: 11513992
Formula: C6H9BrO3
MW: 209.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight209.04
XLogP31.7
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count3
Rotatable Bond Count5
Exact Mass207.97351
Monoisotopic Mass207.97351
Topological Polar Surface Area43.4 Ų
Heavy Atom Count10
Formal Charge0
Complexity133
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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