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a-Cyano-4-hydroxycinnamic Acid

CAT: 0572-TRC-C381348-5GSize: 5 gDry Ice: NoHazardous: No
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CAT#:0572-TRC-C381348-5GSize:5 g
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
28166-41-8
Synonyms
2-Cyano-3-(4-hydroxyphenyl)-2-propenoic Acid; 4-Hydroxy-alpha-cyanocinnamic Acid; NSC 173138; alpha-Cyano-4-hydroxycinnamic Acid;
Hazard Statement
Causes skin irritation.
Purity
>95% (HPLC)
Smiles
OC(=O)C(=Cc1ccc(O)cc1)C#N
Molecular Formula
C10H7NO3
Molecular Weight
189.17
Shipping Conditions
Room Temperature
Storage Conditions
+4°C

Chemical Information

Alpha-Cyano-4-Hydroxycinnamic Acid

specific inhibitor of pyruvate transport in rat liver mitochondria & human erythrocytes; structure

CAS Number28166-41-8
PubChem CID2102
IUPAC Name2-cyano-3-(4-hydroxyphenyl)prop-2-enoic acid
Molecular FormulaC10H7NO3
Molecular Weight189.17
XLogP1.4
Topological Polar Surface Area81.3
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Heavy Atom Count14
Formal Charge0
Complexity292
SMILES
C1=CC(=CC=C1C=C(C#N)C(=O)O)O
InChI
InChI=1S/C10H7NO3/c11-6-8(10(13)14)5-7-1-3-9(12)4-2-7/h1-5,12H,(H,13,14)
InChIKey
AFVLVVWMAFSXCK-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of Alpha-Cyano-4-Hydroxycinnamic Acid
CAS: 28166-41-8
CID: 2102
Formula: C10H7NO3
MW: 189.17
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight189.17
XLogP31.4
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count4
Rotatable Bond Count2
Exact Mass189.042593085
Monoisotopic Mass189.042593085
Topological Polar Surface Area81.3 Ų
Heavy Atom Count14
Formal Charge0
Complexity292
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count1
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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