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281192-91-4 molecular structure
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3-bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine

ChemBase ID: 144427
Molecular Formular: C8H7BrN2
Molecular Mass: 211.05858
Monoisotopic Mass: 209.97926023
SMILES and InChIs

SMILES:
Cn1cc(c2c1nccc2)Br
Canonical SMILES:
Cn1cc(c2c1nccc2)Br
InChI:
InChI=1S/C8H7BrN2/c1-11-5-7(9)6-3-2-4-10-8(6)11/h2-5H,1H3
InChIKey:
GBHFSEKDEABVOP-UHFFFAOYSA-N

Cite this record

CBID:144427 http://www.chembase.cn/molecule-144427.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine
IUPAC Traditional name
3-bromo-1-methylpyrrolo[2,3-b]pyridine
Synonyms
3-Bromo-1-methyl-1H-pyrrolo[2,3-b]pyridine
3-Bromo-1-methyl-7-azaindole
CAS Number
281192-91-4
MDL Number
MFCD09743454
PubChem SID
162238642
PubChem CID
11229587

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
736929 external link Add to cart Please log in.
Data Source Data ID
PubChem 11229587 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.2090042  LogD (pH = 7.4) 2.21416 
Log P 2.2142262  Molar Refractivity 47.4597 cm3
Polarizability 18.498861 Å3 Polar Surface Area 17.82 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Flash Point
>110 °C expand Show data source
>230 °F expand Show data source
Density
1.505 g/mL at 25 °C expand Show data source
Refractive Index
n20/D 1.629 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
22-37/38-41 expand Show data source
Safety Statements
26-39 expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS07 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H302-H315-H318-H335 expand Show data source
GHS Precautionary statements
P261-P280-P305 + P351 + P338 expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C8H7BrN2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 736929 external link
Packaging
1 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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