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MFCD12805004 molecular structure
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{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methanol

ChemBase ID: 270055
Molecular Formular: C6H5ClN4O
Molecular Mass: 184.5831
Monoisotopic Mass: 184.01518848
SMILES and InChIs

SMILES:
n12c(nnc1ccc(n2)Cl)CO
Canonical SMILES:
OCc1nnc2n1nc(Cl)cc2
InChI:
InChI=1S/C6H5ClN4O/c7-4-1-2-5-8-9-6(3-12)11(5)10-4/h1-2,12H,3H2
InChIKey:
RDZXJFHVKJANKN-UHFFFAOYSA-N

Cite this record

CBID:270055 http://www.chembase.cn/molecule-270055.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methanol
IUPAC Traditional name
{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methanol
Synonyms
{6-chloro-[1,2,4]triazolo[4,3-b]pyridazin-3-yl}methanol
MDL Number
MFCD12805004
PubChem SID
164325965
PubChem CID
50990671

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Enamine
EN300-68728 external link Add to cart Please log in.
Data Source Data ID
PubChem 50990671 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 13.725413  H Acceptors
H Donor LogD (pH = 5.5) -0.17744784 
LogD (pH = 7.4) -0.17744079  Log P -0.1774405 
Molar Refractivity 55.9988 cm3 Polarizability 16.07091 Å3
Polar Surface Area 63.31 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Hydrophobicity(logP)
-0.906 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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