Nicotinic acid N-oxide - CAS 2398-81-4
Catalog: |
BB018278 |
Product Name: |
Nicotinic acid N-oxide |
CAS: |
2398-81-4 |
Synonyms: |
1-oxidopyridin-1-ium-3-carboxylic acid |
IUPAC Name: | 1-oxidopyridin-1-ium-3-carboxylic acid |
Description: | Nicotinic acid N-oxide is used to treat hyperlipoidemia. |
Molecular Weight: | 139.11 |
Molecular Formula: | C6H5NO3 |
Canonical SMILES: | C1=CC(=C[N+](=C1)[O-])C(=O)O |
InChI: | InChI=1S/C6H5NO3/c8-6(9)5-2-1-3-7(10)4-5/h1-4H,(H,8,9) |
InChI Key: | FJCFFCXMEXZEIM-UHFFFAOYSA-N |
Boiling Point: | 469.0±18.0 °C | Condition: Press: 760 Torr |
Melting Point: | 254.5 °C (decomp) |
Purity: | 99 % |
Density: | 1.34 g/cm3 |
Solubility: | Soluble in DMSO |
Appearance: | White to pale yellow powder or crystalline powder |
Storage: | Store in a cool and dry place and at 0 - 4 °C for short term (days to weeks) or -105 °C for long term (months to years). |
MDL: | MFCD00006201 |
LogP: | 0.81330 |
GHS Hazard Statement: | H312 (50%): Harmful in contact with skin [Warning Acute toxicity, dermal] |
Precautionary Statement: | P261, P264, P271, P280, P302+P352, P304+P312, P304+P340, P305+P351+P338, P312, P321, P322, P332+P313, P337+P313, P362, P363, and P501 |
Signal Word: | Warning |
Publication Number | Title | Priority Date |
US-10980756-B1 | Methods of treatment | 20200316 |
US-2021169765-A1 | Sulfate free composition with enhanced deposition of scalp active | 20191206 |
US-2021114973-A1 | Pharmaceutical formulations | 20191018 |
WO-2021076922-A1 | Pharmaceutical formulations | 20191018 |
US-2020368256-A1 | Treatment for Bacterial Infections | 20190523 |
PMID | Publication Date | Title | Journal |
22001008 | 20120101 | NMR, UV, FT-IR, FT-Raman spectra and molecular structure (monomeric and dimeric structures) investigation of nicotinic acid N-oxide: A combined experimental and theoretical study | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
21704552 | 20110901 | Experimental IR and Raman spectra and quantum chemical studies of molecular structures, conformers and vibrational characteristics of nicotinic acid and its N-oxide | Spectrochimica acta. Part A, Molecular and biomolecular spectroscopy |
16786073 | 20060707 | Polyhedral C2@Agn cages distorted by ancillary pyridine N-oxide ligands in silver-acetylenediide complexes | Dalton transactions (Cambridge, England : 2003) |
Complexity: | 137 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 139.026943022 |
Formal Charge: | 0 |
Heavy Atom Count: | 10 |
Hydrogen Bond Acceptor Count: | 3 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 139.026943022 |
Rotatable Bond Count: | 1 |
Topological Polar Surface Area: | 62.8 Å2 |
Undefined Atom Stereocenter Count: | 0 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | -0.6 |
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