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883738-38-3 molecular structure
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1-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine

ChemBase ID: 101645
Molecular Formular: C18H27BN2O3
Molecular Mass: 330.22958
Monoisotopic Mass: 330.21147313
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(C(=O)N2CCN(CC2)C)ccc1
Canonical SMILES:
CN1CCN(CC1)C(=O)c1cccc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-7-14(13-15)16(22)21-11-9-20(5)10-12-21/h6-8,13H,9-12H2,1-5H3
InChIKey:
ZYDMNNQZEUSDGG-UHFFFAOYSA-N

Cite this record

CBID:101645 http://www.chembase.cn/molecule-101645.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)benzoyl]piperazine
IUPAC Traditional name
1-methyl-4-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
Synonyms
3-(4-Methylpiperazine-1-carbonyl)phenylboronic acid, pinacol ester
1-Methyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
3-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester
3-(4-甲基哌嗪-1-碳酰基)苯硼酸频哪酯
CAS Number
883738-38-3
MDL Number
MFCD05864308
PubChem SID
162087602
PubChem CID
2760029

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2760029 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5373911  LogD (pH = 7.4) 2.7509053 
Log P 2.8458  Molar Refractivity 90.635 cm3
Polarizability 36.8344 Å3 Polar Surface Area 42.01 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
86-89°C expand Show data source
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
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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