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Trans-Cinnamic acid-d5

CAT: 0804-HY-N0610S-01Size: 10 mgDry Ice: NoHazardous: No
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CAT#:0804-HY-N0610S-01Size:10 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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Description
Trans-Cinnamic acid-d5 is the deuterium labeled trans-Cinnamic acid[1]. trans-Cinnamic acid is a natural antimicrobial, with minimal inhibitory concentration (MIC) of 250 μg/mL against fish pathogen A. sobria, SY-AS1[2].
CAS Number
352431-48-2
Product Name Alternative
Trans-3-Phenylacrylic acid-d5
UNSPSC
12352005
Hazard Statement
H302-H315-H319-H335
Target
Bacterial; Endogenous Metabolite
Type
Isotope-Labeled Compounds
Related Pathways
Anti-infection; Metabolic Enzyme/Protease
Applications
Metabolism-protein/nucleotide metabolism
Field of Research
Infection
Solubility
10 mM in DMSO
Smiles
OC(/C=C/C1=C([2H])C([2H])=C([2H])C([2H])=C1[2H])=O
Molecular Formula
C9H3D5O2
Molecular Weight
153.19
Precautions
P261-P264-P270-P271-P280-P302+P352-P304+P340-P330-P362+P364-P405-P501
References & Citations
[1]Russak EM, et al. Impact of Deuterium Substitution on the Pharmacokinetics of Pharmaceuticals. Ann Pharmacother. 2019 Feb;53 (2) :211-216.|[2]Yilmaz S, et al. Antimicrobial activity of trans-cinnamic acid and commonly used antibiotics against important fish pathogens and nonpathogenic isolates. J Appl Microbiol. 2018 Sep 4.
Shipping Conditions
Room temperature
Scientific Category
Isotope-Labeled Compounds
Clinical Information
No Development Reported

Chemical Information

trans-Cinnamic-D5 acid (phenyl-D5)
CAS Number352431-48-2
PubChem CID12206115
IUPAC Name(E)-3-(2,3,4,5,6-pentadeuteriophenyl)prop-2-enoic acid
Molecular FormulaC9H8O2
Molecular Weight153.19
XLogP2.1
Topological Polar Surface Area37.3
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Heavy Atom Count11
Formal Charge0
Complexity155
SMILES
[2H]C1=C(C(=C(C(=C1[2H])[2H])/C=C/C(=O)O)[2H])[2H]
InChI
InChI=1S/C9H8O2/c10-9(11)7-6-8-4-2-1-3-5-8/h1-7H,(H,10,11)/b7-6+/i1D,2D,3D,4D,5D
InChIKey
WBYWAXJHAXSJNI-URCVCZEFSA-N
Chemical Structure
2D Structure
2D structure of trans-Cinnamic-D5 acid (phenyl-D5)
CAS: 352431-48-2
CID: 12206115
Formula: C9H8O2
MW: 153.19
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight153.19
XLogP32.1
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count2
Rotatable Bond Count2
Exact Mass153.083813223
Monoisotopic Mass153.083813223
Topological Polar Surface Area37.3 Ų
Heavy Atom Count11
Formal Charge0
Complexity155
Isotope Atom Count5
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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