3-Methylisoxazole-5-carboxylic Acid - CAS 4857-42-5
Catalog: |
BB026553 |
Product Name: |
3-Methylisoxazole-5-carboxylic Acid |
CAS: |
4857-42-5 |
Synonyms: |
3-methyl-5-isoxazolecarboxylic acid; 3-methyl-1,2-oxazole-5-carboxylic acid |
IUPAC Name: | 3-methyl-1,2-oxazole-5-carboxylic acid |
Description: | 3-Methylisoxazole-5-carboxylic Acid (CAS# 4857-42-5) is a useful research chemical. |
Molecular Weight: | 127.10 |
Molecular Formula: | C5H5NO3 |
Canonical SMILES: | CC1=NOC(=C1)C(=O)O |
InChI: | InChI=1S/C5H5NO3/c1-3-2-4(5(7)8)9-6-3/h2H,1H3,(H,7,8) |
InChI Key: | HXIYCKAAQPHZBM-UHFFFAOYSA-N |
Boiling Point: | 312.5 °C at 760 mmHg |
Density: | 1.348 g/cm3 |
LogP: | 0.68120 |
GHS Hazard Statement: | H301+H311+H331 (96.89%): Toxic if swallowed, in contact with skin or if inhaled [Danger Acute toxicity, oral; acute toxicity, dermal; acute toxicity, inhalation] |
Precautionary Statement: | P261, P264, P270, P271, P280, P301+P310, P302+P352, P304+P340, P305+P351+P338, P311, P312, P321, P322, P330, P332+P313, P337+P313, P361, P362, P363, P403+P233, P405, and P501 |
Signal Word: | Danger |
Publication Number | Title | Priority Date |
WO-2015124576-A1 | 2-amino-3, 5, 5-trifluoro-3, 4, 5, 6-tetrahydropyridines as bace1 inhibitors for treatment of alzheimer's disease | 20140219 |
EP-2886541-A1 | Oxindole derivatives, preparation thereof and therapeutic use in the treatment of AMPK-related diseases | 20131219 |
WO-2015091937-A1 | Oxindole derivatives, preparation thereof and therapeutic use in the treatment of ampk-related diseases | 20131219 |
WO-2014152127-A1 | Dipeptide and tripeptide epoxy ketone protease inhibitors | 20130314 |
WO-2014117090-A1 | Metalloenzyme inhibitor compounds | 20130128 |
PMID | Publication Date | Title | Journal |
22052362 | 20120601 | Metabolism studies of a small-molecule tumor necrosis factor-alpha (TNF-α) inhibitor, UTL-5b (GBL-5b) | European journal of drug metabolism and pharmacokinetics |
17588745 | 20070901 | Agonist lead identification for the high affinity niacin receptor GPR109a | Bioorganic & medicinal chemistry letters |
17452318 | 20070622 | Nicotinic acid receptor agonists differentially activate downstream effectors | The Journal of biological chemistry |
Complexity: | 125 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 127.026943022 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 127.026943022 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 63.3 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 0.6 |
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