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583-08-4 molecular structure
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2-(pyridin-3-ylformamido)acetic acid

ChemBase ID: 45903
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
C(=O)(c1cnccc1)NCC(=O)O
Canonical SMILES:
OC(=O)CNC(=O)c1cccnc1
InChI:
InChI=1S/C8H8N2O3/c11-7(12)5-10-8(13)6-2-1-3-9-4-6/h1-4H,5H2,(H,10,13)(H,11,12)
InChIKey:
ZBSGKPYXQINNGF-UHFFFAOYSA-N

Cite this record

CBID:45903 http://www.chembase.cn/molecule-45903.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(pyridin-3-ylformamido)acetic acid
IUPAC Traditional name
nicotinuric acid
Synonyms
Nicotinuric acid
[(Pyridin-3-ylcarbonyl)amino]acetic acid
Nicotinylglycine
NICOTINURIC ACID
Nicotinuric acid
N-(3-Pyridinylcarbonyl)glycine
N-Nicotinoylglycine
2-(Nicotinylamino)acetic Acid
NSC 71273
Nicotinoylglycine
2-[(3-Pyridinylcarbonyl)amino]acetic acid
2-(nicotinamido)acetic acid
2-(pyridin-3-ylformamido)acetic acid
CAS Number
583-08-4
EC Number
209-497-0
MDL Number
MFCD00023578
PubChem SID
24897709
162050666
PubChem CID
68499

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.943172  H Acceptors
H Donor LogD (pH = 5.5) -3.029622 
LogD (pH = 7.4) -4.1474614  Log P -1.4619281 
Molar Refractivity 43.9608 cm3 Polarizability 16.567488 Å3
Polar Surface Area 79.29 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Dimethyl Sulfoxide expand Show data source
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Melting Point
256-258°C (dec.) expand Show data source
Hydrophobicity(logP)
-0.099 expand Show data source
Storage Condition
-20°C Freezer expand Show data source
Room Temperature (15-30°C) expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
TSCA Listed
false expand Show data source
Personal Protective Equipment
Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter expand Show data source
Purity
95% expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich TRC TRC
MP Biomedicals - 02102448 external link
A nicotinic acid antagonist.
Sigma Aldrich - N4751 external link
Biochem/physiol Actions
Nicotinuric acid (NUA) is a metabolite of niacin. Measurement of NUA levels in urine is used to indicate possible elevated nicotinamide adenine dinucleotide (NAD) catabolism. NUA may be used as a reference (standard curve) in analysis of NAD and NUA catabolism.
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. N4751.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.
Toronto Research Chemicals - N433500 external link
A Niacin analog for therapeutic use. Antiproliferative.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Carlson, L., et al.: Life Sci., et al.: 3, 867 (1964)
  • • Felsted, R., et al.: J. Biol. Chem., 242, 1274 (1964)
  • • Mrochek, J., et al.: Clin. Chem., 22, 1821 (1964)
  • • Ding, R., et al.: Clin. Pharmacol. Ther., 46, 642 (1964)
  • • Bottorff, M., et al.: Am. J. Cardiol
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PATENTS

PATENTS

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INTERNET

INTERNET

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