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1216737-36-8 molecular structure
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2-[(2H4)pyridin-3-ylformamido]acetic acid

ChemBase ID: 175142
Molecular Formular: C8H8N2O3
Molecular Mass: 180.16072
Monoisotopic Mass: 180.05349213
SMILES and InChIs

SMILES:
c1cncc(c1)C(=O)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:175142 http://www.chembase.cn/molecule-175142.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-[(2H4)pyridin-3-ylformamido]acetic acid
IUPAC Traditional name
[(2H4)pyridin-3-ylformamido]acetic acid
Synonyms
N-[(3-Pyridinyl-d4)carbonyl]glycine
N-(Nicotinoyl)-d4-glycine
2-(Nicotinylamino-d4)acetic Acid
NSC 71273-d4
(Nicotinoyl-d4)glycine
(Nicotinyl-d4)glycine
Nicotinuric Acid-d4
CAS Number
1216737-36-8
PubChem SID
164231052
PubChem CID
46782479

DATA SOURCES

DATA SOURCES

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Data Source Data ID
TRC N433502 external link Add to cart
PubChem 46782479 external link
Data Source Data ID Price
TRC
N433502 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782479 external link

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 16.59217 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
Methanol expand Show data source
Water expand Show data source
Apperance
White Solid expand Show data source
Storage Condition
Hygroscopic, -20°C Freezer, Under inert atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
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DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - N433502 external link
A labelled 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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