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6641-32-3 molecular structure
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dichloropyridazine-3,6-diol

ChemBase ID: 91307
Molecular Formular: C4H2Cl2N2O2
Molecular Mass: 180.97688
Monoisotopic Mass: 179.94933267
SMILES and InChIs

SMILES:
n1nc(c(c(c1O)Cl)Cl)O
Canonical SMILES:
Clc1c(O)nnc(c1Cl)O
InChI:
InChI=1S/C4H2Cl2N2O2/c5-1-2(6)4(10)8-7-3(1)9/h(H,7,9)(H,8,10)
InChIKey:
VNYHXKVIOVXVDB-UHFFFAOYSA-N

Cite this record

CBID:91307 http://www.chembase.cn/molecule-91307.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
dichloropyridazine-3,6-diol
IUPAC Traditional name
dichloropyridazine-3,6-diol
Synonyms
4,5-Dichloropyridazine-3,6-diol
CAS Number
6641-32-3
MDL Number
MFCD00834958
PubChem SID
162078011
PubChem CID
241446

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 241446 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 6.185758  H Acceptors
H Donor LogD (pH = 5.5) 1.4853767 
LogD (pH = 7.4) 0.33252236  Log P 1.5656772 
Molar Refractivity 37.9628 cm3 Polarizability 13.943125 Å3
Polar Surface Area 66.24 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Melting Point
295°C expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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