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1159511-89-3 molecular structure
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5-bromo-2,4-dimethyl-2H-indazole

ChemBase ID: 65134
Molecular Formular: C9H9BrN2
Molecular Mass: 225.08516
Monoisotopic Mass: 223.9949103
SMILES and InChIs

SMILES:
c1(ccc2c(c1C)cn(n2)C)Br
Canonical SMILES:
Cn1nc2c(c1)c(C)c(cc2)Br
InChI:
InChI=1S/C9H9BrN2/c1-6-7-5-12(2)11-9(7)4-3-8(6)10/h3-5H,1-2H3
InChIKey:
CJUCAYMTGYRYEH-UHFFFAOYSA-N

Cite this record

CBID:65134 http://www.chembase.cn/molecule-65134.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2,4-dimethyl-2H-indazole
IUPAC Traditional name
5-bromo-2,4-dimethylindazole
Synonyms
5-Bromo-2,4-dimethyl-2H-indazole
CAS Number
1159511-89-3
MDL Number
MFCD12028635
PubChem SID
162030873
PubChem CID
44119467

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 44119467 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0585685  LogD (pH = 7.4) 3.0586064 
Log P 3.0586069  Molar Refractivity 63.7036 cm3
Polarizability 20.871725 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety 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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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