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883738-27-0 molecular structure
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1-methyl-4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine

ChemBase ID: 296579
Molecular Formular: C18H29BN2O2
Molecular Mass: 316.24606
Monoisotopic Mass: 316.23220858
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cccc(c1)CN1CCN(CC1)C
Canonical SMILES:
CN1CCN(CC1)Cc1cccc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C18H29BN2O2/c1-17(2)18(3,4)23-19(22-17)16-8-6-7-15(13-16)14-21-11-9-20(5)10-12-21/h6-8,13H,9-12,14H2,1-5H3
InChIKey:
PESZAXRJFGLGTR-UHFFFAOYSA-N

Cite this record

CBID:296579 http://www.chembase.cn/molecule-296579.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
IUPAC Traditional name
1-methyl-4-{[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl}piperazine
Synonyms
1-Methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzyl]piperazine
3-(4-Methyl-1-piperazinylmethyl)benzeneboronic acid pinacol ester
3-(4-甲基-1-哌嗪甲基)苯硼酸频哪酯
CAS Number
883738-27-0
MDL Number
MFCD09266181
PubChem SID
180682110
PubChem CID
46739725

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 46739725 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.97648627  LogD (pH = 7.4) 2.777665 
Log P 3.5886  Molar Refractivity 90.3059 cm3
Polarizability 37.391296 Å3 Polar Surface Area 24.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Purity
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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