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590417-95-1 molecular structure
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6-bromo-2-methyl-2H-indazole

ChemBase ID: 64337
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
c12nn(cc1ccc(c2)Br)C
Canonical SMILES:
Brc1ccc2c(c1)nn(c2)C
InChI:
InChI=1S/C8H7BrN2/c1-11-5-6-2-3-7(9)4-8(6)10-11/h2-5H,1H3
InChIKey:
BVYFYDANLZQCPV-UHFFFAOYSA-N

Cite this record

CBID:64337 http://www.chembase.cn/molecule-64337.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-bromo-2-methyl-2H-indazole
IUPAC Traditional name
6-bromo-2-methylindazole
Synonyms
6-Bromo-2-methyl-2H-indazole
CAS Number
590417-95-1
MDL Number
MFCD09870048
PubChem SID
162030076
PubChem CID
22558624

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.5451722  LogD (pH = 7.4) 2.5451853 
Log P 2.5451856  Molar Refractivity 58.6624 cm3
Polarizability 19.118893 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/Keep Cold expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
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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