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339029-56-0 molecular structure
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1-(3-chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylic acid

ChemBase ID: 42326
Molecular Formular: C11H7ClN2O4
Molecular Mass: 266.63728
Monoisotopic Mass: 266.00943439
SMILES and InChIs

SMILES:
n1n(c(=O)cc(c1C(=O)O)O)c1cc(Cl)ccc1
Canonical SMILES:
Clc1cccc(c1)n1nc(C(=O)O)c(cc1=O)O
InChI:
InChI=1S/C11H7ClN2O4/c12-6-2-1-3-7(4-6)14-9(16)5-8(15)10(13-14)11(17)18/h1-5,15H,(H,17,18)
InChIKey:
NBKODCRTQQFYJJ-UHFFFAOYSA-N

Cite this record

CBID:42326 http://www.chembase.cn/molecule-42326.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(3-chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydropyridazine-3-carboxylic acid
IUPAC Traditional name
1-(3-chlorophenyl)-4-hydroxy-6-oxopyridazine-3-carboxylic acid
Synonyms
1-(3-Chlorophenyl)-4-hydroxy-6-oxo-1,6-dihydro-3-pyridazinecarboxylic acid
CAS Number
339029-56-0
MDL Number
MFCD00141204
PubChem SID
162047089
PubChem CID
54678799

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 54678799 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.2616718  H Acceptors
H Donor LogD (pH = 5.5) -1.2148951 
LogD (pH = 7.4) -2.7025561  Log P 1.9015514 
Molar Refractivity 63.6788 cm3 Polarizability 23.663488 Å3
Polar Surface Area 90.2 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
271 - 273 °C expand Show data source
271-273°C expand Show data source
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
>95% expand Show data source
>97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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