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104778-58-7 molecular structure
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1-benzyl-3-(chloromethyl)piperidine

ChemBase ID: 309478
Molecular Formular: C13H18ClN
Molecular Mass: 223.74172
Monoisotopic Mass: 223.11277726
SMILES and InChIs

SMILES:
N1(CC(CCl)CCC1)Cc1ccccc1
Canonical SMILES:
ClCC1CCCN(C1)Cc1ccccc1
InChI:
InChI=1S/C13H18ClN/c14-9-13-7-4-8-15(11-13)10-12-5-2-1-3-6-12/h1-3,5-6,13H,4,7-11H2
InChIKey:
SHRHCPIREAQQDY-UHFFFAOYSA-N

Cite this record

CBID:309478 http://www.chembase.cn/molecule-309478.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-benzyl-3-(chloromethyl)piperidine
IUPAC Traditional name
1-benzyl-3-(chloromethyl)piperidine
Synonyms
1-benzyl-3-(chloromethyl)piperidine
CAS Number
104778-58-7
MDL Number
MFCD09746063

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) -0.09261779  LogD (pH = 7.4) 1.5175349 
Log P 3.0894516  Molar Refractivity 66.0952 cm3
Polarizability 25.837242 Å3 Polar Surface Area 3.24 Å2

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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