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5096-73-1 molecular structure
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6-chloropyridazine-3-carboxylic acid

ChemBase ID: 24805
Molecular Formular: C5H3ClN2O2
Molecular Mass: 158.54252
Monoisotopic Mass: 157.98830503
SMILES and InChIs

SMILES:
c1(nnc(cc1)Cl)C(=O)O
Canonical SMILES:
OC(=O)c1ccc(nn1)Cl
InChI:
InChI=1S/C5H3ClN2O2/c6-4-2-1-3(5(9)10)7-8-4/h1-2H,(H,9,10)
InChIKey:
HHGZQZULOHYEOH-UHFFFAOYSA-N

Cite this record

CBID:24805 http://www.chembase.cn/molecule-24805.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloropyridazine-3-carboxylic acid
IUPAC Traditional name
6-chloropyridazine-3-carboxylic acid
Synonyms
3-Carboxy-6-chloropyridazine
6-Chloropyridazine-3-carboxylic acid 97%
3-Chloropyridazine-6-carboxylic Acid
6-Chloro-3-pyridazinecarboxylic Acid
6-Chloropyridazine-3-carboxylic acid
CAS Number
5096-73-1
MDL Number
MFCD00160464
PubChem SID
160988112
PubChem CID
6415762

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 3.442746  H Acceptors
H Donor LogD (pH = 5.5) -1.4046936 
LogD (pH = 7.4) -2.7486725  Log P 0.64345855 
Molar Refractivity 36.5147 cm3 Polarizability 13.0339365 Å3
Polar Surface Area 63.08 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95+% expand Show data source
98% expand Show data source
min 98% expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

TRC TRC
Toronto Research Chemicals - C380550 external link
A pyradazine derivative used in the preparation of stearoyl-CoA desaturase inhibitors.

REFERENCES

REFERENCES

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  • • Isabel, E. et al.: Bioorg. Med. Chem. Lett., 21, 479 (2011)
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PATENTS

PATENTS

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INTERNET

INTERNET

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