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885223-72-3 molecular structure
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5-bromo-6-methyl-1H-indazole

ChemBase ID: 64847
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
c1(c(cc2[nH]ncc2c1)C)Br
Canonical SMILES:
Brc1cc2cn[nH]c2cc1C
InChI:
InChI=1S/C8H7BrN2/c1-5-2-8-6(3-7(5)9)4-10-11-8/h2-4H,1H3,(H,10,11)
InChIKey:
UTDBMGRTYFPTEC-UHFFFAOYSA-N

Cite this record

CBID:64847 http://www.chembase.cn/molecule-64847.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-6-methyl-1H-indazole
IUPAC Traditional name
5-bromo-6-methyl-1H-indazole
Synonyms
5-Bromo-6-methyl-1H-indazole
CAS Number
885223-72-3
MDL Number
MFCD09026991
PubChem SID
162030586
PubChem CID
24729259

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 12.96031  H Acceptors
H Donor LogD (pH = 5.5) 2.57846 
LogD (pH = 7.4) 2.5784802  Log P 2.5784817 
Molar Refractivity 48.7371 cm3 Polarizability 19.113852 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
Harmful/Irritant/Keep Cold expand Show data source
IRRITANT 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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