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518990-33-5 molecular structure
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4-chloro-3-iodo-1H-indazole

ChemBase ID: 308234
Molecular Formular: C7H4ClIN2
Molecular Mass: 278.47753
Monoisotopic Mass: 277.91077382
SMILES and InChIs

SMILES:
n1c(c2c([nH]1)cccc2Cl)I
Canonical SMILES:
Clc1cccc2c1c(I)n[nH]2
InChI:
InChI=1S/C7H4ClIN2/c8-4-2-1-3-5-6(4)7(9)11-10-5/h1-3H,(H,10,11)
InChIKey:
GOBJFDRCHXFRIE-UHFFFAOYSA-N

Cite this record

CBID:308234 http://www.chembase.cn/molecule-308234.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-chloro-3-iodo-1H-indazole
IUPAC Traditional name
4-chloro-3-iodo-1H-indazole
Synonyms
4-chloro-3-iodo-1H-indazole
CAS Number
518990-33-5
MDL Number
MFCD20502624

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 10.280878  Rotatable Bonds
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.861877 
LogD (pH = 7.4) 2.8613274  Log P 2.8618844 
Molar Refractivity 53.9485 cm3 Polarizability 21.779142 Å3
Polar Surface Area 28.68 Å2

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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