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159275-17-9 molecular structure
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benzyl 4-(bromomethyl)piperidine-1-carboxylate

ChemBase ID: 80543
Molecular Formular: C14H18BrNO2
Molecular Mass: 312.20222
Monoisotopic Mass: 311.05209082
SMILES and InChIs

SMILES:
N1(C(=O)OCc2ccccc2)CCC(CC1)CBr
Canonical SMILES:
BrCC1CCN(CC1)C(=O)OCc1ccccc1
InChI:
InChI=1S/C14H18BrNO2/c15-10-12-6-8-16(9-7-12)14(17)18-11-13-4-2-1-3-5-13/h1-5,12H,6-11H2
InChIKey:
XJHKDSZGAWXUTB-UHFFFAOYSA-N

Cite this record

CBID:80543 http://www.chembase.cn/molecule-80543.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
benzyl 4-(bromomethyl)piperidine-1-carboxylate
IUPAC Traditional name
benzyl 4-(bromomethyl)piperidine-1-carboxylate
Synonyms
4-(Bromomethyl)piperidine, N-CBZ protected
benzyl 4-(bromomethyl)tetrahydro-1(2H)-pyridinecarboxylate
CAS Number
159275-17-9
MDL Number
MFCD02681989
PubChem SID
162067663
PubChem CID
2776274

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2776274 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0795755  LogD (pH = 7.4) 3.0795755 
Log P 3.0795755  Molar Refractivity 75.0723 cm3
Polarizability 28.910849 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source
Purity
97% expand Show data source
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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