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2164-61-6 molecular structure
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pyridazine-3-carboxylic acid

ChemBase ID: 24694
Molecular Formular: C5H4N2O2
Molecular Mass: 124.09746
Monoisotopic Mass: 124.02727738
SMILES and InChIs

SMILES:
c1(C(=O)O)nnccc1
Canonical SMILES:
OC(=O)c1cccnn1
InChI:
InChI=1S/C5H4N2O2/c8-5(9)4-2-1-3-6-7-4/h1-3H,(H,8,9)
InChIKey:
RUUOPSRRIKJHNH-UHFFFAOYSA-N

Cite this record

CBID:24694 http://www.chembase.cn/molecule-24694.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridazine-3-carboxylic acid
IUPAC Traditional name
pyridazine-3-carboxylic acid
Synonyms
3-Pyridazinecarboxylic Acid
NSC 110335
Pyridazine-3-carboxylic Acid
Pyridazine-3-carboxylic acid
Pyridazine-3-carboxylic acid
3-Carboxypyridazine
Pyridazine-3-carboxylic acid 96%
CAS Number
2164-61-6
MDL Number
MFCD01646333
PubChem SID
160988001
PubChem CID
269369

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.465953  H Acceptors
H Donor LogD (pH = 5.5) -2.28319 
LogD (pH = 7.4) -3.587389  Log P -0.18076333 
Molar Refractivity 30.6486 cm3 Polarizability 10.979269 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
190.3-190.4°C expand Show data source
ca 195°C dec. expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
Moisture Sensitive 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
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37-60 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
95% expand Show data source
97% expand Show data source
98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - P991265 external link
3-Pyridazinecarboxylic Acid is the pyridazine analog of Nicotinic Acid (N429250). 3-Pyridazinecarboxylic Acid competitively inhibits the growth of Lactobacillus arabinosus

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Nambaru, S. et al.: Bitamin, 34, 527 (1966)
  • • Nambaru, S.: Bitain, 41, 5 (1966)
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PATENTS

PATENTS

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INTERNET

INTERNET

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