4-Pyrazolecarboxylic acid - CAS 37718-11-9
Catalog: |
BB023401 |
Product Name: |
4-Pyrazolecarboxylic acid |
CAS: |
37718-11-9 |
Synonyms: |
1H-pyrazole-4-carboxylic acid |
IUPAC Name: | 1H-pyrazole-4-carboxylic acid |
Description: | Used for the synthesis of isoxazole-4-carboxylic acid derivatives and isoxazole-3,5-dicarboxamides as herbicides. |
Molecular Weight: | 112.09 |
Molecular Formula: | C4H4N2O2 |
Canonical SMILES: | C1=C(C=NN1)C(=O)O |
InChI: | InChI=1S/C4H4N2O2/c7-4(8)3-1-5-6-2-3/h1-2H,(H,5,6)(H,7,8) |
InChI Key: | IMBBXSASDSZJSX-UHFFFAOYSA-N |
Boiling Point: | 417.1 °C at 760 mmHg |
Purity: | 97.0 % |
Density: | 1.524 g/cm3 |
MDL: | MFCD00011558 |
LogP: | 0.10790 |
GHS Hazard Statement: | H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P340, P305+P351+P338, P312, P321, P332+P313, P337+P313, P362, P403+P233, P405, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
WO-2015179559-A2 | Pyrazole compounds and methods of making and using same | 20140521 |
US-2015291621-A1 | 2-Amino-6-Methyl-4,4a,5,6-Tetrahydropyrano[3,4-d][1,3]Thiazin-8a(8H)-yl-1,3-Thiazol-4-yl Amides | 20140410 |
WO-2015155626-A1 | 2-AMINO-6-METHYL-4,4a,5,6-TETRAHYDROPYRANO[3,4-d][1,3]THIAZIN-8a(8H)-YL-1,3-THIAZOL-4-YL AMIDES | 20140410 |
US-2015225394-A1 | Cyclopropylamines as lsd1 inhibitors | 20140213 |
US-2015225401-A1 | Cyclopropylamines as lsd1 inhibitors | 20140213 |
PMID | Publication Date | Title | Journal |
22554311 | 20120601 | Kinetics and metabolism of fomepizole in healthy humans | Clinical toxicology (Philadelphia, Pa.) |
11493064 | 20010815 | A solid-state NMR, X-ray diffraction, and ab initio computational study of hydrogen-bond structure and dynamics of pyrazole-4-carboxylic acid chains | Journal of the American Chemical Society |
Complexity: | 104 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 112.027277375 |
Formal Charge: | 0 |
Heavy Atom Count: | 8 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 2 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 112.027277375 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 66 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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