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1187386-36-2 molecular structure
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N-benzyl-5-bromo-N-methylpyridin-2-amine

ChemBase ID: 48664
Molecular Formular: C13H13BrN2
Molecular Mass: 277.15972
Monoisotopic Mass: 276.02621043
SMILES and InChIs

SMILES:
n1c(N(Cc2ccccc2)C)ccc(c1)Br
Canonical SMILES:
Brc1ccc(nc1)N(Cc1ccccc1)C
InChI:
InChI=1S/C13H13BrN2/c1-16(10-11-5-3-2-4-6-11)13-8-7-12(14)9-15-13/h2-9H,10H2,1H3
InChIKey:
WVDSURJOVZYTTF-UHFFFAOYSA-N

Cite this record

CBID:48664 http://www.chembase.cn/molecule-48664.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-benzyl-5-bromo-N-methylpyridin-2-amine
IUPAC Traditional name
N-benzyl-5-bromo-N-methylpyridin-2-amine
Synonyms
5-Bromo-2-(N-methyl-N-benzylamino)pyridine
N-Benzyl-5-bromo-N-methyl-2-pyridinamine
5-溴-2-(N-甲基-N-苄胺基)吡啶
CAS Number
1187386-36-2
MDL Number
MFCD12913988
PubChem SID
162053427
PubChem CID
46739785

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46739785 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.8966055  LogD (pH = 7.4) 3.9505641 
Log P 3.9513006  Molar Refractivity 70.8786 cm3
Polarizability 26.543371 Å3 Polar Surface Area 16.13 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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