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1092961-03-9 molecular structure
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4-(bromomethyl)-1-methyl-1H-indazole

ChemBase ID: 65128
Molecular Formular: C9H9BrN2
Molecular Mass: 225.08516
Monoisotopic Mass: 223.9949103
SMILES and InChIs

SMILES:
c1ccc2n(ncc2c1CBr)C
Canonical SMILES:
BrCc1cccc2c1cnn2C
InChI:
InChI=1S/C9H9BrN2/c1-12-9-4-2-3-7(5-10)8(9)6-11-12/h2-4,6H,5H2,1H3
InChIKey:
VMSIVUQHLANBHP-UHFFFAOYSA-N

Cite this record

CBID:65128 http://www.chembase.cn/molecule-65128.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-(bromomethyl)-1-methyl-1H-indazole
IUPAC Traditional name
4-(bromomethyl)-1-methylindazole
Synonyms
4-(Bromomethyl)-1-methyl-1H-indazole
CAS Number
1092961-03-9
MDL Number
MFCD11052619
PubChem SID
162030867
PubChem CID
46839918

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
070461 external link Add to cart Please log in.
Data Source Data ID
PubChem 46839918 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.192708  LogD (pH = 7.4) 2.192721 
Log P 2.1927211  Molar Refractivity 64.1395 cm3
Polarizability 20.842115 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
MSDS Link
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
95% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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