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Ethyl 4-bromocrotonate

CAT: 0931-T66097-01Size: 1 gDry Ice: NoHazardous: No
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CAT#:0931-T66097-01Size:1 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
37746-78-4
Target
Antifungal
Related Pathways
Microbiology/Virology
Bioactivity
Ethyl 4-bromocrotonate ((E) -Ethyl 4-bromobut-2-enoate) is an antimicrobial compound belonging to the ester group. As an important pharmaceutical intermediate, it has been used as a substrate for enzyme-catalyzed reactions, and as a tool for studying enzyme kinetics. It has also been found to have anti-inflammatory and analgesic properties.
Smiles
CCOC(=O)\C=C\CBr
Molecular Formula
C6H9BrO2
Molecular Weight
193.04
Shipping Conditions
Ice Packs
Storage Temperature
-20°C

Chemical Information

Ethyl (E)-4-bromobut-2-enoate
CAS Number37746-78-4
PubChem CID5373944
IUPAC Nameethyl (E)-4-bromobut-2-enoate
Molecular FormulaC6H9BrO2
Molecular Weight193.04
XLogP1.5
Topological Polar Surface Area26.3
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Heavy Atom Count9
Formal Charge0
Complexity110
SMILES
CCOC(=O)/C=C/CBr
InChI
InChI=1S/C6H9BrO2/c1-2-9-6(8)4-3-5-7/h3-4H,2,5H2,1H3/b4-3+
InChIKey
FHGRPBSDPBRTLS-ONEGZZNKSA-N
Chemical Structure
2D Structure
2D structure of Ethyl (E)-4-bromobut-2-enoate
CAS: 37746-78-4
CID: 5373944
Formula: C6H9BrO2
MW: 193.04
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight193.04
XLogP31.5
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count2
Rotatable Bond Count4
Exact Mass191.97859
Monoisotopic Mass191.97859
Topological Polar Surface Area26.3 Ų
Heavy Atom Count9
Formal Charge0
Complexity110
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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