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1986-81-8 molecular structure
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3-carbamoylpyridin-1-ium-1-olate

ChemBase ID: 78880
Molecular Formular: C6H6N2O2
Molecular Mass: 138.12404
Monoisotopic Mass: 138.04292744
SMILES and InChIs

SMILES:
[n+]1(cc(ccc1)C(=O)N)[O-]
Canonical SMILES:
[O-][n+]1cccc(c1)C(=O)N
InChI:
InChI=1S/C6H6N2O2/c7-6(9)5-2-1-3-8(10)4-5/h1-4H,(H2,7,9)
InChIKey:
USSFUVKEHXDAPM-UHFFFAOYSA-N

Cite this record

CBID:78880 http://www.chembase.cn/molecule-78880.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-carbamoylpyridin-1-ium-1-olate
IUPAC Traditional name
3-carbamoylpyridin-1-ium-1-olate
3-pyridinecarboxamide, 1-oxide
Synonyms
Nicotinamide N-oxide
3-Pyridinecarboxamide
Oxynicotinamide
Nicotinamide N-oxide
1-Oxide 3-Pyridinecarboxamide
Nicotinamide 1-Oxide
NSC 168416
NSC 30531
Niacinamide N-Oxide
Pyridine-3-carboxamide 1-Oxide
烟酰胺N-氧化物
CAS Number
1986-81-8
EC Number
217-859-4
MDL Number
MFCD00006202
PubChem SID
24897634
162043643
PubChem CID
72661

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.763094  H Acceptors
H Donor LogD (pH = 5.5) -1.6539445 
LogD (pH = 7.4) -1.6539416  Log P -1.6539433 
Molar Refractivity 36.669 cm3 Polarizability 12.798193 Å3
Polar Surface Area 68.55 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
DMSo expand Show data source
Apperance
White Solid expand Show data source
Melting Point
291-293 °C (dec.)(lit.) expand Show data source
291-293°C expand Show data source
Storage Condition
Refrigerator expand Show data source
Room Temperature (15-30°C) expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
≥97% expand Show data source
≥98% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Empirical Formula (Hill Notation)
C6H6N2O2 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02155828 external link
Purity: ≥97% Crystalline
Sigma Aldrich - N3258 external link
Biochem/physiol Actions
Nicotinamide N-oxide is a niacin-related compound used in studies of mechanisms of niacin-related granulocyte differentiation of cells such as human promyelocytic leukemia cells (HL-60). Nicotinamide N-oxide reduced expression of c-myc in HL-60 cell line.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N3258.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - N407760 external link
A metabolite of Nicotinamide.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Musfeld, C., et al.: J. Pharm. Biomed. Anal., 24, 391 (2001)
  • • Sakakibara, Y., et al.: Brain Res., 931, 68 (2001)
  • • Zielonka, J., et al.: Chem. Res. Toxicol., 19, 668 (2001)
  • • Wieczorkowska, M., et al.: Pharmacol. Rep., 59, 216 (2001)
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PATENTS

PATENTS

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INTERNET

INTERNET

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