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1159982-62-3 molecular structure
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1-benzyl-5-bromo-1,2,3,6-tetrahydropyridine

ChemBase ID: 63646
Molecular Formular: C12H14BrN
Molecular Mass: 252.15026
Monoisotopic Mass: 251.03096145
SMILES and InChIs

SMILES:
c1ccc(CN2CC(=CCC2)Br)cc1
Canonical SMILES:
BrC1=CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C12H14BrN/c13-12-7-4-8-14(10-12)9-11-5-2-1-3-6-11/h1-3,5-7H,4,8-10H2
InChIKey:
OFHMQSKRHZDSQE-UHFFFAOYSA-N

Cite this record

CBID:63646 http://www.chembase.cn/molecule-63646.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-5-bromo-1,2,3,6-tetrahydropyridine
IUPAC Traditional name
1-benzyl-3-bromo-5,6-dihydro-2H-pyridine
Synonyms
1-Benzyl-3-bromo-1,2,5,6-tetrahydropyridine
CAS Number
1159982-62-3
MDL Number
MFCD12026390
PubChem SID
162029385
PubChem CID
49759501

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 49759501 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.4768893  LogD (pH = 7.4) 2.8224237 
Log P 2.9604657  Molar Refractivity 65.2395 cm3
Polarizability 24.529707 Å3 Polar Surface Area 3.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
TSCA Listed
false 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

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