Isoniazid EP Impurity B - CAS 1453-82-3
Catalog: |
BB009934 |
Product Name: |
Isoniazid EP Impurity B |
CAS: |
1453-82-3 |
Synonyms: |
Isonicotinamide |
IUPAC Name: | pyridine-4-carboxamide |
Description: | An impurity of Isoniazid, an antibiotic used for the treatment of tuberculosis (TB). It is an isomeric analogue of nicotinamide and a metabolite of isonicotinic thioamide. It strongly inducde apoptosis in human acute myelomonocytic leukemia cells, HL-60. |
Molecular Weight: | 122.12 |
Molecular Formula: | C6H6N2O |
Canonical SMILES: | C1=CN=CC=C1C(=O)N |
InChI: | InChI=1S/C6H6N2O/c7-6(9)5-1-3-8-4-2-5/h1-4H,(H2,7,9) |
InChI Key: | VFQXVTODMYMSMJ-UHFFFAOYSA-N |
Boiling Point: | 334.4 °C at 760 mmHg |
Melting Point: | 155-158 °C |
Density: | 1.204 g/cm3 |
Appearance: | White powder |
Storage: | Store in a tightly closed container. Store in a cool, dry, well-ventilated area away from incompatible substances. |
MDL: | MFCD00006432 |
LogP: | 0.88080 |
Vapor Pressure: | 0.00042 [mmHg] |
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 |
26713110 | 20151210 | Cefsulodin Inspired Potent and Selective Inhibitors of mPTPB, a Virulent Phosphatase from Mycobacterium tuberculosis | ACS medicinal chemistry letters |
22969616 | 20120901 | 4-Carbamoylpyridin-1-ium 2,2,2-trichloro-acetate | Acta crystallographica. Section E, Structure reports online |
22969688 | 20120901 | 4-Carbamoylpyridin-1-ium 2,2,2-tri-chloro-acetate-isonicotinamide (1/1) | Acta crystallographica. Section E, Structure reports online |
22717652 | 20120807 | Rhodium(III)-catalyzed oxidative mono- and di-olefination of isonicotinamides | Organic & biomolecular chemistry |
22807866 | 20120701 | Ethyl 2-(pyridine-4-carboxamido)-4,5,6,7-tetra-hydro-1-benzothio-phene-3-carboxyl-ate | Acta crystallographica. Section E, Structure reports online |
Complexity: | 108 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 122.048012819 |
Formal Charge: | 0 |
Heavy Atom Count: | 9 |
Hydrogen Bond Acceptor Count: | 2 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 122.048012819 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 56 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.3 |
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