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930111-10-7 molecular structure
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tert-butyl 4-[(4-bromophenyl)methoxy]piperidine-1-carboxylate

ChemBase ID: 77767
Molecular Formular: C17H24BrNO3
Molecular Mass: 370.28136
Monoisotopic Mass: 369.09395563
SMILES and InChIs

SMILES:
N1(C(=O)OC(C)(C)C)CCC(CC1)OCc1ccc(cc1)Br
Canonical SMILES:
O=C(N1CCC(CC1)OCc1ccc(cc1)Br)OC(C)(C)C
InChI:
InChI=1S/C17H24BrNO3/c1-17(2,3)22-16(20)19-10-8-15(9-11-19)21-12-13-4-6-14(18)7-5-13/h4-7,15H,8-12H2,1-3H3
InChIKey:
HGSFDBSIEHXEQD-UHFFFAOYSA-N

Cite this record

CBID:77767 http://www.chembase.cn/molecule-77767.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[(4-bromophenyl)methoxy]piperidine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[(4-bromophenyl)methoxy]piperidine-1-carboxylate
Synonyms
tert-Butyl 4-(4-bromobenzyloxy)piperidine-1-carboxylate
4-(4-Bromobenzyloxy)piperidine, N-BOC protected 97%
tert-butyl 4-(4-bromobenzyloxy)piperidine-1-carboxylate
tert-butyl 4-[(4-bromobenzyl)oxy]piperidine-1-carboxylate
CAS Number
930111-10-7
MDL Number
MFCD09879975
PubChem SID
162042636
PubChem CID
24229758

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 24229758 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.5447264  LogD (pH = 7.4) 3.5447264 
Log P 3.5447264  Molar Refractivity 90.3994 cm3
Polarizability 35.221043 Å3 Polar Surface Area 38.77 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
50.5-52.5°C expand Show data source
Partition Coefficient
4.393 expand Show data source
Storage Warning
Harmful expand Show data source
Purity
95+% expand Show data source
97% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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