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57266-70-3 molecular structure
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pyridazine-3,6-dicarboxylic acid

ChemBase ID: 63292
Molecular Formular: C6H4N2O4
Molecular Mass: 168.10696
Monoisotopic Mass: 168.01710662
SMILES and InChIs

SMILES:
c1(C(=O)O)ccc(C(=O)O)nn1
Canonical SMILES:
OC(=O)c1ccc(nn1)C(=O)O
InChI:
InChI=1S/C6H4N2O4/c9-5(10)3-1-2-4(6(11)12)8-7-3/h1-2H,(H,9,10)(H,11,12)
InChIKey:
FJPJFQGISLJONZ-UHFFFAOYSA-N

Cite this record

CBID:63292 http://www.chembase.cn/molecule-63292.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridazine-3,6-dicarboxylic acid
IUPAC Traditional name
pyridazine-3,6-dicarboxylic acid
Synonyms
3,6-Pyridazinedicarboxylic acid
CAS Number
57266-70-3
MDL Number
MFCD01318693
PubChem SID
162029031
PubChem CID
300317

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 300317 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 2.969536  H Acceptors
H Donor LogD (pH = 5.5) -4.294687 
LogD (pH = 7.4) -6.884493  Log P -0.1373301 
Molar Refractivity 37.5328 cm3 Polarizability 13.503205 Å3
Polar Surface Area 100.38 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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