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832114-06-4 molecular structure
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1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine

ChemBase ID: 101649
Molecular Formular: C18H27BN2O3
Molecular Mass: 330.22958
Monoisotopic Mass: 330.21147313
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(C(=O)N2CCN(CC2)C)cc1
Canonical SMILES:
CN1CCN(CC1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C18H27BN2O3/c1-17(2)18(3,4)24-19(23-17)15-8-6-14(7-9-15)16(22)21-12-10-20(5)11-13-21/h6-9H,10-13H2,1-5H3
InChIKey:
TXCDVBDHDQAWLR-UHFFFAOYSA-N

Cite this record

CBID:101649 http://www.chembase.cn/molecule-101649.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
IUPAC Traditional name
1-methyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
Synonyms
4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid, pinacol ester
1-Methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine
4-(4-Methyl-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester
(4-METHYLPIPERAZINE-1-YL)[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PHENYL]METHANONE
4-(4-Methylpiperazine-1-carbonyl)phenylboronic acid pinacol ester
4-(4-甲基哌嗪-1-羰基)苯硼酸频哪酯
4-(4-甲基哌嗪-1-羰基)苯硼酸频哪醇酯
CAS Number
832114-06-4
MDL Number
MFCD05863914
PubChem SID
162087134
PubChem CID
2760030

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.5133847  LogD (pH = 7.4) 2.7458243 
Log P 2.8458  Molar Refractivity 90.635 cm3
Polarizability 36.83524 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
109-114 °C expand Show data source
110-113°C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26 expand Show data source
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C18H27BN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 706175 external link
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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