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1578-97-8 molecular structure
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3-(chloromethyl)-1-methyl-1H-indazole

ChemBase ID: 101085
Molecular Formular: C9H9ClN2
Molecular Mass: 180.63416
Monoisotopic Mass: 180.04542598
SMILES and InChIs

SMILES:
n1n(c2c(c1CCl)cccc2)C
Canonical SMILES:
ClCc1nn(c2c1cccc2)C
InChI:
InChI=1S/C9H9ClN2/c1-12-9-5-3-2-4-7(9)8(6-10)11-12/h2-5H,6H2,1H3
InChIKey:
LYLGQIOTMAQQEB-UHFFFAOYSA-N

Cite this record

CBID:101085 http://www.chembase.cn/molecule-101085.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-(chloromethyl)-1-methyl-1H-indazole
IUPAC Traditional name
3-(chloromethyl)-1-methylindazole
Synonyms
3-(chloromethyl)-1-methyl-1H-indazole
CAS Number
1578-97-8
MDL Number
MFCD08060497
PubChem SID
162086716
PubChem CID
7537470

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Maybridge
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Data Source Data ID
PubChem 7537470 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Lipinski's Rule of Five true  H Acceptors
H Donor LogD (pH = 5.5) 2.0886934 
LogD (pH = 7.4) 2.0886977  Log P 2.0886977 
Molar Refractivity 60.6338 cm3 Polarizability 20.056702 Å3
Polar Surface Area 17.82 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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