Methyl cyanoacetate - CAS 105-34-0
Catalog: |
BB001612 |
Product Name: |
Methyl cyanoacetate |
CAS: |
105-34-0 |
Synonyms: |
methyl 2-cyanoacetate |
IUPAC Name: | methyl 2-cyanoacetate |
Description: | Methyl cyanoacetate (CAS# 105-34-0) is often used as a nucleophile in the electrochemical oxidation of catechols. Methyl Cyanoacetate is also a reagent in the synthesis of Methyl 2-Amino-4-trifluoromethylthiophene-3-carboxylate (M287290); a compound used in the synthesis of DPP-IV inhibitors for treating type 2 diabetes. |
Molecular Weight: | 99.09 |
Molecular Formula: | C4H5NO2 |
Canonical SMILES: | COC(=O)CC#N |
InChI: | InChI=1S/C4H5NO2/c1-7-4(6)2-3-5/h2H2,1H3 |
InChI Key: | ANGDWNBGPBMQHW-UHFFFAOYSA-N |
Boiling Point: | 204-207 °C |
Density: | 1.123 g/cm3 |
Appearance: | Liquid |
MDL: | MFCD00001939 |
LogP: | 0.07308 |
Vapor Pressure: | 0.13 [mmHg] |
GHS Hazard Statement: | H319 (100%): Causes serious eye irritation [Warning Serious eye damage/eye irritation] |
Precautionary Statement: | P264, P280, P305+P351+P338, and P337+P313 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
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KR-102178181-B1 | Novel hydrazone derivatives comprising aryl or heteroaryl group substituted at terminal amine and use thereof | 20200331 |
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PMID | Publication Date | Title | Journal |
22283511 | 20120312 | 4-Dimethylamino pyridine-promoted one-pot three-component regioselective synthesis of highly functionalized 4H-thiopyrans via heteroannulation of β-oxodithioesters | ACS combinatorial science |
21754871 | 20110601 | Methyl c-1-cyano-t-2-methyl-sulfonyl-3-phenyl-cyclo-propane-carboxyl-ate | Acta crystallographica. Section E, Structure reports online |
21247203 | 20110217 | Electron attachment to dye-sensitized solar cell components: cyanoacetic acid | The journal of physical chemistry. A |
18476746 | 20080606 | Superacid-catalyzed intramolecular cyclization reaction of arylcyanopropionate: geminal substitution effect on superelectrophilicity | The Journal of organic chemistry |
16848477 | 20060726 | Thiourea-catalyzed asymmetric michael addition of activated methylene compounds to alpha,beta-unsaturated imides: dual activation of imide by intra- and intermolecular hydrogen bonding | Journal of the American Chemical Society |
Complexity: | 110 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 99.032028402 |
Formal Charge: | 0 |
Heavy Atom Count: | 7 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 0 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 99.032028402 |
Rotatable Bond Count: | 2 |
Topological Polar Surface Area: | 50.1 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.5 |
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