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261953-36-0 molecular structure
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6-iodo-1H-indazole

ChemBase ID: 63416
Molecular Formular: C7H5IN2
Molecular Mass: 244.03247
Monoisotopic Mass: 243.94974617
SMILES and InChIs

SMILES:
n1[nH]c2cc(I)ccc2c1
Canonical SMILES:
Ic1ccc2c(c1)[nH]nc2
InChI:
InChI=1S/C7H5IN2/c8-6-2-1-5-4-9-10-7(5)3-6/h1-4H,(H,9,10)
InChIKey:
RSGAXJZKQDNFEP-UHFFFAOYSA-N

Cite this record

CBID:63416 http://www.chembase.cn/molecule-63416.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-iodo-1H-indazole
IUPAC Traditional name
6-iodo-1H-indazole
Synonyms
6-Iodoindazole
6-Iodo-1H-indazole
CAS Number
261953-36-0
MDL Number
MFCD04114695
PubChem SID
162029155
PubChem CID
12991241

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.770268  H Acceptors
H Donor LogD (pH = 5.5) 2.2252321 
LogD (pH = 7.4) 2.2252338  Log P 2.2252522 
Molar Refractivity 49.4356 cm3 Polarizability 19.698816 Å3
Polar Surface Area 28.68 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
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
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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