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1021186-08-2 molecular structure
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1-[2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethyl]piperidine hydrochloride

ChemBase ID: 811926
Molecular Formular: C18H29BClNO2
Molecular Mass: 337.69236
Monoisotopic Mass: 337.19798725
SMILES and InChIs

SMILES:
Cl.C(C1(C)OB(OC1(C)C)c1ccccc1)CN1CCCCC1
Canonical SMILES:
CC1(CCN2CCCCC2)OB(OC1(C)C)c1ccccc1.Cl
InChI:
InChI=1S/C18H28BNO2.ClH/c1-17(2)18(3,12-15-20-13-8-5-9-14-20)22-19(21-17)16-10-6-4-7-11-16;/h4,6-7,10-11H,5,8-9,12-15H2,1-3H3;1H
InChIKey:
WJTCVMMVUHKJKW-UHFFFAOYSA-N

Cite this record

CBID:811926 http://www.chembase.cn/molecule-811926.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-[2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethyl]piperidine hydrochloride
IUPAC Traditional name
1-[2-(4,5,5-trimethyl-2-phenyl-1,3,2-dioxaborolan-4-yl)ethyl]piperidine hydrochloride
Synonyms
PIPERIDINOMETHYL-3-PHENYLBORONIC ACID PINACOL ESTER HYDROCHLORIDE
CAS Number
1021186-08-2

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O31529 external link Add to cart
Data Source Data ID Price
A&J Pharmtech
AJA-O31529 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.64295197  LogD (pH = 7.4) 2.0283396 
Log P 4.311  Molar Refractivity 85.991 cm3
Polarizability 35.873867 Å3 Polar Surface Area 21.7 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
98% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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