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116986-12-0 molecular structure
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2-(bromomethyl)pyridine-3-carbonitrile

ChemBase ID: 292259
Molecular Formular: C7H5BrN2
Molecular Mass: 197.032
Monoisotopic Mass: 195.96361017
SMILES and InChIs

SMILES:
N#Cc1c(CBr)nccc1
Canonical SMILES:
BrCc1ncccc1C#N
InChI:
InChI=1S/C7H5BrN2/c8-4-7-6(5-9)2-1-3-10-7/h1-3H,4H2
InChIKey:
LZFBCKWHXALVPQ-UHFFFAOYSA-N

Cite this record

CBID:292259 http://www.chembase.cn/molecule-292259.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(bromomethyl)pyridine-3-carbonitrile
IUPAC Traditional name
2-(bromomethyl)pyridine-3-carbonitrile
Synonyms
2-(Bromomethyl)nicotinonitrile
CAS Number
116986-12-0
PubChem SID
180677790
PubChem CID
53416337

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Bide Pharmatech
BD240967 Please log in.
Data Source Data ID
PubChem 53416337 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4658738  LogD (pH = 7.4) 1.4658787 
Log P 1.4658788  Molar Refractivity 41.9509 cm3
Polarizability 15.868146 Å3 Polar Surface Area 36.68 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
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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