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504-30-3 molecular structure
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pyridazin-3-ol

ChemBase ID: 114060
Molecular Formular: C4H4N2O
Molecular Mass: 96.08736
Monoisotopic Mass: 96.03236276
SMILES and InChIs

SMILES:
n1ncccc1O
Canonical SMILES:
Oc1cccnn1
InChI:
InChI=1S/C4H4N2O/c7-4-2-1-3-5-6-4/h1-3H,(H,6,7)
InChIKey:
AAILEWXSEQLMNI-UHFFFAOYSA-N

Cite this record

CBID:114060 http://www.chembase.cn/molecule-114060.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
pyridazin-3-ol
IUPAC Traditional name
pyridazin-3-ol
Synonyms
Pyridazin-3-ol
CAS Number
504-30-3
129016-35-9
MDL Number
MFCD01646051
PubChem SID
162099431
PubChem CID
68153

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 68153 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 8.1325655  H Acceptors
H Donor LogD (pH = 5.5) 0.065595046 
LogD (pH = 7.4) -0.005934808  Log P 0.066695645 
Molar Refractivity 26.0588 cm3 Polarizability 9.183458 Å3
Polar Surface Area 46.01 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Partition Coefficient
1.009 expand Show data source
Purity
95% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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