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54453-91-7 molecular structure
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2-bromo-4-ethylpyridine

ChemBase ID: 162887
Molecular Formular: C7H8BrN
Molecular Mass: 186.04912
Monoisotopic Mass: 184.98401126
SMILES and InChIs

SMILES:
c1(ccnc(c1)Br)CC
Canonical SMILES:
CCc1ccnc(c1)Br
InChI:
InChI=1S/C7H8BrN/c1-2-6-3-4-9-7(8)5-6/h3-5H,2H2,1H3
InChIKey:
JMDIWBIWPAAWHP-UHFFFAOYSA-N

Cite this record

CBID:162887 http://www.chembase.cn/molecule-162887.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-bromo-4-ethylpyridine
IUPAC Traditional name
2-bromo-4-ethylpyridine
Synonyms
4-Ethyl-2-bromopyridine
2-Bromo-4-ethylpyridine
CAS Number
54453-91-7
PubChem SID
162257022
PubChem CID
4114248

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
TRC B684325 external link Add to cart
PubChem 4114248 external link
Data Source Data ID Price
TRC
B684325 external link Add to cart Please log in.
Data Source Data ID
PubChem 4114248 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6876411  LogD (pH = 7.4) 2.6878357 
Log P 2.687838  Molar Refractivity 42.0083 cm3
Polarizability 15.87623 Å3 Polar Surface Area 12.89 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
Chloroform expand Show data source
Ether expand Show data source
Ethyl Acetate expand Show data source
Apperance
Yellow Liquid d = 1.425 g/cc expand Show data source
Boiling Point
68-70°C@0.5mm Hg expand Show data source
Storage Condition
Refrigerator, Under Inert Atmosphere expand Show data source
MSDS Link
Download expand Show data source
Certificate of Analysis
Download expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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  • • Li, H., et al.: J. Med. Chem., 52, 1255 (2009)
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PATENTS

PATENTS

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INTERNET

INTERNET

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