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50681-25-9 molecular structure
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pyridazine-4-carboxylic acid

ChemBase ID: 10509
Molecular Formular: C5H4N2O2
Molecular Mass: 124.09746
Monoisotopic Mass: 124.02727738
SMILES and InChIs

SMILES:
c1nncc(c1)C(=O)O
Canonical SMILES:
OC(=O)c1ccnnc1
InChI:
InChI=1S/C5H4N2O2/c8-5(9)4-1-2-6-7-3-4/h1-3H,(H,8,9)
InChIKey:
JUSIWJONLKBPDU-UHFFFAOYSA-N

Cite this record

CBID:10509 http://www.chembase.cn/molecule-10509.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridazine-4-carboxylic acid
IUPAC Traditional name
pyridazine-4-carboxylic acid
Synonyms
4-Carboxypyridazine
4-Pyridazinecarboxylic acid
Pyridazine-4-carboxylic acid
1(2H)-Pyrazinecarboxylic Acid
Pyrzine-4-carboxylic Acid
4-Pyridazinecarboxylic Acid
4-Pyridazine carboxylic acid
Pyridazine-4-carboxylic acid
4-哒嗪羧酸
哒嗪-4-羧酸
CAS Number
50681-25-9
MDL Number
MFCD00011576
PubChem SID
160973816
24857927
PubChem CID
2761046

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.6708188  H Acceptors
H Donor LogD (pH = 5.5) -2.3940125 
LogD (pH = 7.4) -3.883768  Log P -0.5666137 
Molar Refractivity 31.0206 cm3 Polarizability 10.973915 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
237-240°C expand Show data source
244(dec.)°C expand Show data source
244.2 °C (dec.)(lit.) expand Show data source
ca 244°C dec. expand Show data source
Hydrophobicity(logP)
-0.481 expand Show data source
Storage Warning
IRRITANT expand Show data source
Irritant 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
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
26-37/39 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
95% expand Show data source
97% expand Show data source
97+% expand Show data source
Certificate of Analysis
Download expand Show data source
Empirical Formula (Hill Notation)
C5H4N2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 297763 external link
Packaging
1, 5 g in glass bottle
Toronto Research Chemicals - P991270 external link
4-Pyridazinecarboxylic Acid is the pyridazine analog of Nicotinic Acid (N429250). 4-Pyridazinecarboxylic Acid is a glutamate racemase inhibitor. It is also used in characterization study of nicotinic acid receptors in mouse macrophages

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Lorenzen, A. et al.: Biochem. Pharmacol., 64, 645 (2002)
  • • Whalen, K.L. et al.: Mol. Inform., 30, 459 (2002)
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PATENTS

PATENTS

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INTERNET

INTERNET

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