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845751-70-4 molecular structure
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7-bromo-2-methyl-2H-indazole-3-carbaldehyde

ChemBase ID: 65166
Molecular Formular: C9H7BrN2O
Molecular Mass: 239.06868
Monoisotopic Mass: 237.97417485
SMILES and InChIs

SMILES:
c1cc(c2c(c1)c(n(n2)C)C=O)Br
Canonical SMILES:
Cn1nc2c(c1C=O)cccc2Br
InChI:
InChI=1S/C9H7BrN2O/c1-12-8(5-13)6-3-2-4-7(10)9(6)11-12/h2-5H,1H3
InChIKey:
NSLRTSWDWSKOIE-UHFFFAOYSA-N

Cite this record

CBID:65166 http://www.chembase.cn/molecule-65166.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
7-bromo-2-methyl-2H-indazole-3-carbaldehyde
IUPAC Traditional name
7-bromo-2-methylindazole-3-carbaldehyde
Synonyms
7-Bromo-2-methyl-2H-indazole-3-carboxaldehyde
CAS Number
845751-70-4
MDL Number
MFCD11520881
PubChem SID
162030905
PubChem CID
46839916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Matrix Scientific
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Data Source Data ID
PubChem 46839916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.1776884  LogD (pH = 7.4) 2.177689 
Log P 2.177689  Molar Refractivity 65.1239 cm3
Polarizability 21.086018 Å3 Polar Surface Area 34.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
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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