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53234-55-2 molecular structure
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5-cyanopyridine-2-carboxylic acid

ChemBase ID: 43073
Molecular Formular: C7H4N2O2
Molecular Mass: 148.11886
Monoisotopic Mass: 148.02727738
SMILES and InChIs

SMILES:
c1(cnc(cc1)C(=O)O)C#N
Canonical SMILES:
N#Cc1ccc(nc1)C(=O)O
InChI:
InChI=1S/C7H4N2O2/c8-3-5-1-2-6(7(10)11)9-4-5/h1-2,4H,(H,10,11)
InChIKey:
HRLVPHGCEGTVLK-UHFFFAOYSA-N

Cite this record

CBID:43073 http://www.chembase.cn/molecule-43073.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-cyanopyridine-2-carboxylic acid
IUPAC Traditional name
5-cyanopyridine-2-carboxylic acid
Synonyms
5-cyanopyridine-2-carboxylic acid
5-Cyano-2-pyridinecarboxylic Acid
5-Cyanopicoliniic Acid
5-Cyanopicolinic Acid
5-Cyanopicolinic acid
5-Cyanopyridine-2-carboxylic acid
5-Cyano-2-pyridinecarboxylic acid
CAS Number
53234-55-2
MDL Number
MFCD09152775
PubChem SID
162047836
PubChem CID
12400734

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.2209482  H Acceptors
H Donor LogD (pH = 5.5) -1.6124164 
LogD (pH = 7.4) -2.7884831  Log P 0.6551028 
Molar Refractivity 36.5069 cm3 Polarizability 13.662436 Å3
Polar Surface Area 73.98 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
199 - 201°C expand Show data source
210-215 °C expand Show data source
212 - 214 °C expand Show data source
212-214°C expand Show data source
Hydrophobicity(logP)
0.508 expand Show data source
Storage Condition
Store under N2 expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Toxic Toxic (T) expand Show data source
X expand Show data source
UN Number
UN3439 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
Hazard Class
6.1 expand Show data source
Packing Group
III expand Show data source
Risk Statements
20/21/22-36/37/38 expand Show data source
25 expand Show data source
Safety Statements
26-36/37/39-60 expand Show data source
45 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS06 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H301 expand Show data source
H331-H302-H312-H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
P301 + P310 expand Show data source
Storage Temperature
2-8°C expand Show data source
Purity
>95% expand Show data source
95% expand Show data source
95+% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C7H4N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 735361 external link
Packaging
1 g in glass bottle
Toronto Research Chemicals - C982085 external link
5-Cyanopicolinic Acid is a substituted picolinic acid tested for inhibition of DBM (Dopamine β-monooxygenase) from bovine adrenal medulla.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nagatsu, T., et al.: Biochem. Pharmacol., 19, 35 (1970)
  • • Brenner, M., et al.: Biochemistry, 28, 4664 (1970)
  • • Evans, J., et al.: J. Biol. Chem., 278, 49691 (1970)
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PATENTS

PATENTS

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INTERNET

INTERNET

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