6-Chloronicotinic acid - CAS 5326-23-8
Catalog: |
BB028107 |
Product Name: |
6-Chloronicotinic acid |
CAS: |
5326-23-8 |
Synonyms: |
6-chloropyridine-3-carboxylic acid |
IUPAC Name: | 6-chloropyridine-3-carboxylic acid |
Description: | 6-Chloronicotinic acid (CAS# 5326-23-8) is an organic building block used for the synthesis of various biologically active compounds, including inhibitors. It is an intermediate for the synthesis of N-(thiophen-2-yl) benzamide derivatives as BRAFV600E inhibitors, and novel DNA-gyrase B inhibitors. |
Molecular Weight: | 157.55 |
Molecular Formula: | C6H4ClNO2 |
Canonical SMILES: | C1=CC(=NC=C1C(=O)O)Cl |
InChI: | InChI=1S/C6H4ClNO2/c7-5-2-1-4(3-8-5)6(9)10/h1-3H,(H,9,10) |
InChI Key: | UAWMVMPAYRWUFX-UHFFFAOYSA-N |
Boiling Point: | 330.1 °C at 760 mmHg |
Melting Point: | 186-190 °C |
Purity: | 95 % |
Density: | 0.5 g/cm3 |
Appearance: | Off-white to yellow powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00006241 |
LogP: | 1.43320 |
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 |
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PMID | Publication Date | Title | Journal |
25837412 | 20150601 | Biological assessment of neonicotinoids imidacloprid and its major metabolites for potentially human health using globular proteins as a model | Journal of photochemistry and photobiology. B, Biology |
22997021 | 20121001 | Determination of neonicotinoid insecticides in environmental samples by micellar electrokinetic chromatography using solid-phase treatments | Electrophoresis |
22687746 | 20120715 | A new facile synthetic route to [11C]GSK189254, a selective PET radioligand for imaging of CNS histamine H3 receptor | Bioorganic & medicinal chemistry letters |
22350105 | 20120501 | Neonicotinoids in bees: a review on concentrations, side-effects and risk assessment | Ecotoxicology (London, England) |
22412656 | 20120301 | 6-Hydrazinylnicotinic acid: a powder study | Acta crystallographica. Section E, Structure reports online |
Complexity: | 140 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 156.9930561 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 156.9930561 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 50.2 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 2.7 |
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