2-Butynoic acid - CAS 590-93-2
Catalog: |
BB030268 |
Product Name: |
2-Butynoic acid |
CAS: |
590-93-2 |
Synonyms: |
but-2-ynoic acid |
IUPAC Name: | but-2-ynoic acid |
Description: | 2-Butynoic acid (CAS# 590-93-2) is used as a reagent in the synthesis of BMS 911543 (B596075); a potent JAK2 inhibitor used as a potential treatment for myeloproliferative disorders. 2-Butynoic Acid is also used in the preparation of chirally pure 1,2,3,4-tetrahydroisoquinoline analogs as anti-cancer agents. |
Molecular Weight: | 84.07 |
Molecular Formula: | C4H4O2 |
Canonical SMILES: | CC#CC(=O)O |
InChI: | InChI=1S/C4H4O2/c1-2-3-4(5)6/h1H3,(H,5,6) |
InChI Key: | LUEHNHVFDCZTGL-UHFFFAOYSA-N |
Boiling Point: | 203 °C at 760 mmHg |
Purity: | > 98.0 % (GC) |
Density: | 0.9641 g/cm3 |
Appearance: | White to yellow powder |
MDL: | MFCD00004363 |
LogP: | 0.09430 |
GHS Hazard Statement: | H314 (100%): Causes severe skin burns and eye damage [Danger Skin corrosion/irritation] |
Precautionary Statement: | P260, P264, P280, P301+P330+P331, P303+P361+P353, P304+P340, P305+P351+P338, P310, P321, P363, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
CN-113429285-A | Method for synthesizing hydroxyacetone ester compounds based on methylene aziridine | 20210827 |
JP-2021152083-A | Pest control method | 20210702 |
JP-2021152084-A | Pest control method | 20210702 |
JP-2021152085-A | Pest control method | 20210702 |
JP-2021138753-A | Pest control method for harmful arthropods using heterocyclic compounds | 20210610 |
PMID | Publication Date | Title | Journal |
22644364 | 20120707 | Solution and nanoscale structure selection: implications for the crystal energy landscape of tetrolic acid | Physical chemistry chemical physics : PCCP |
21220428 | 20110325 | Selective orthosteric free fatty acid receptor 2 (FFA2) agonists: identification of the structural and chemical requirements for selective activation of FFA2 versus FFA3 | The Journal of biological chemistry |
21581909 | 20090114 | Methyl 1H-1,2,3-triazole-4-carboxyl-ate | Acta crystallographica. Section E, Structure reports online |
18754365 | 20080715 | Spatial and seasonal trends in biogenic secondary organic aerosol tracers and water-soluble organic carbon in the southeastern United States | Environmental science & technology |
18529073 | 20080703 | Computational study of solvent effects on the molecular self-assembly of tetrolic acid in solution and implications for the polymorph formed from crystallization | The journal of physical chemistry. B |
Complexity: | 112 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 84.021129366 |
Formal Charge: | 0 |
Heavy Atom Count: | 6 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 84.021129366 |
Rotatable Bond Count: | 0 |
Topological Polar Surface Area: | 37.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.8 |
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