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1000576-59-9 molecular structure
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7-bromo-1-methyl-1H-indazole

ChemBase ID: 64333
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
n1n(c2c(c1)cccc2Br)C
Canonical SMILES:
Brc1cccc2c1n(C)nc2
InChI:
InChI=1S/C8H7BrN2/c1-11-8-6(5-10-11)3-2-4-7(8)9/h2-5H,1H3
InChIKey:
JPFIGGYULRKROG-UHFFFAOYSA-N

Cite this record

CBID:64333 http://www.chembase.cn/molecule-64333.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-1-methyl-1H-indazole
IUPAC Traditional name
7-bromo-1-methylindazole
Synonyms
7-Bromo-1-methylindazole
7-Bromo-1-methyl-1H-indazole
CAS Number
1000576-59-9
MDL Number
MFCD09878570
PubChem SID
162030072
PubChem CID
21094563

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1887238  LogD (pH = 7.4) 2.1887362 
Log P 2.1887364  Molar Refractivity 58.9119 cm3
Polarizability 19.119387 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
Irritant expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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