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28593-24-0 molecular structure
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6-chloro-[1,2,4]triazolo[4,3-b]pyridazine

ChemBase ID: 13077
Molecular Formular: C5H3ClN4
Molecular Mass: 154.55712
Monoisotopic Mass: 154.0046238
SMILES and InChIs

SMILES:
c1(ccc2n(n1)cnn2)Cl
Canonical SMILES:
Clc1ccc2n(n1)cnn2
InChI:
InChI=1S/C5H3ClN4/c6-4-1-2-5-8-7-3-10(5)9-4/h1-3H
InChIKey:
OUNXXBYNOUBNPF-UHFFFAOYSA-N

Cite this record

CBID:13077 http://www.chembase.cn/molecule-13077.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]pyridazine
IUPAC Traditional name
6-chloro-[1,2,4]triazolo[4,3-b]pyridazine
Synonyms
6-chloro[1,2,4]triazolo[4,3-b]pyridazine
6-Chloro-[1,2,4]triazolo[4,3-b]pyridazine
6-Chloro-1,2,4-triazolo[4,3-b]pyridazine
CAS Number
28593-24-0
MDL Number
MFCD00219047
PubChem SID
160976384
PubChem CID
313624

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.5166962  LogD (pH = 7.4) 0.5167422 
Log P 0.5167428  Molar Refractivity 49.8559 cm3
Polarizability 13.563634 Å3 Polar Surface Area 43.08 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
213 - 215°C expand Show data source
Partition Coefficient
0.974 expand Show data source
Hydrophobicity(logP)
0.578 expand Show data source
Storage Warning
Harmful/Irritant/Keep Cold expand Show data source
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
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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