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116975-14-5 molecular structure
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(4-2H)pyridine-3-carboxylic acid

ChemBase ID: 175127
Molecular Formular: C6H5NO2
Molecular Mass: 123.1094
Monoisotopic Mass: 123.03202841
SMILES and InChIs

SMILES:
c1cncc(c1)C(=O)O
Canonical SMILES:
OC(=O)c1cccnc1
InChI:
InChI=1S/C6H5NO2/c8-6(9)5-2-1-3-7-4-5/h1-4H,(H,8,9)
InChIKey:
PVNIIMVLHYAWGP-UHFFFAOYSA-N

Cite this record

CBID:175127 http://www.chembase.cn/molecule-175127.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
(4-2H)pyridine-3-carboxylic acid
IUPAC Traditional name
(4-2H)pyridine-3-carboxylic acid
Synonyms
3-Pyridinecarboxylic Acid-d1
3-Carboxylpyridine-d1
3-Carboxypyridine-d1
Akotin-d1
Apelagrin-d1
Niacin-d1
Niacor-d1
Niaspan-d1
Nicacid-d1
Pelonin-d1
Vitamin B3-d1
Vitamin B5-d1
Wampocap-d1
β-Pyridinecarboxylic Acid-d1
Nicotinic Acid-d1
CAS Number
116975-14-5
PubChem SID
164231037
PubChem CID
46782473

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC N429247 external link Add to cart
PubChem 46782473 external link
Data Source Data ID Price
TRC
N429247 external link Add to cart Please log in.
Data Source Data ID
PubChem 46782473 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.7856104  H Acceptors
H Donor LogD (pH = 5.5) -1.3303725 
LogD (pH = 7.4) -2.8627489  Log P -0.16644564 
Molar Refractivity 31.1573 cm3 Polarizability 11.800124 Å3
Polar Surface Area 50.19 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
Apperance
Pale Yellow Solid 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 - N429247 external link
Labelled Nicotinic acid. It is a precursor of the coenzymes NAD and NADP. Widely distributed in nature; appreciable amounts are found in liver , fish, yeast and cereal grains. Dietary deficiency is associated with pellagra. The term “niacin” has also been

REFERENCES

REFERENCES

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  • • Darby, W.J., et al.: Nutr. Rev., 33, 289 (1975)
  • • Black, A., et al.: Eur. J. Clin. Nutr., 54, 395 (1975)
  • • Cole, T., et al.: Br. Med. J., 320, 1240 (1975)
  • • Forshee, R., et al.: J. Nutr., 134, 2733 (1975)
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PATENTS

PATENTS

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INTERNET

INTERNET

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