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934586-49-9 molecular structure
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1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine

ChemBase ID: 87789
Molecular Formular: C19H30BNO3
Molecular Mass: 331.2574
Monoisotopic Mass: 331.23187423
SMILES and InChIs

SMILES:
O1B(c2ccc(cc2)OCCN2CCCCC2)OC(C1(C)C)(C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1ccc(cc1)OCCN1CCCCC1
InChI:
InChI=1S/C19H30BNO3/c1-18(2)19(3,4)24-20(23-18)16-8-10-17(11-9-16)22-15-14-21-12-6-5-7-13-21/h8-11H,5-7,12-15H2,1-4H3
InChIKey:
JKCDXXAFGMZLQJ-UHFFFAOYSA-N

Cite this record

CBID:87789 http://www.chembase.cn/molecule-87789.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine
IUPAC Traditional name
1-{2-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine
Synonyms
1-{2-[4-(4,4,5,5-Tetramethyl-1,3,2-dioxaborolan-2-yl)phenoxy]ethyl}piperidine
4-[2-(Piperidin-1-yl)ethoxy]benzeneboronic acid, pinacol ester 95%
CAS Number
934586-49-9
MDL Number
MFCD09258652
PubChem SID
162074829
PubChem CID
44119397

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 44119397 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.222198  LogD (pH = 7.4) 3.0059872 
Log P 4.3487  Molar Refractivity 92.3374 cm3
Polarizability 38.371727 Å3 Polar Surface Area 30.93 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant/Keep Cold expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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