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885519-56-2 molecular structure
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6-chloro-4-iodo-1H-indazole

ChemBase ID: 289182
Molecular Formular: C7H4ClIN2
Molecular Mass: 278.47753
Monoisotopic Mass: 277.91077382
SMILES and InChIs

SMILES:
Clc1cc(I)c2cn[nH]c2c1
Canonical SMILES:
Clc1cc(I)c2c(c1)[nH]nc2
InChI:
InChI=1S/C7H4ClIN2/c8-4-1-6(9)5-3-10-11-7(5)2-4/h1-3H,(H,10,11)
InChIKey:
CZQKFAYNSDDHKA-UHFFFAOYSA-N

Cite this record

CBID:289182 http://www.chembase.cn/molecule-289182.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-chloro-4-iodo-1H-indazole
IUPAC Traditional name
6-chloro-4-iodo-1H-indazole
Synonyms
6-Chloro-4-iodo-1H-indazole
CAS Number
885519-56-2
MDL Number
MFCD07781383
PubChem SID
180674713
PubChem CID
24728131

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24728131 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.222003  H Acceptors
H Donor LogD (pH = 5.5) 2.8292823 
LogD (pH = 7.4) 2.829233  Log P 2.8292968 
Molar Refractivity 54.2404 cm3 Polarizability 21.677792 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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