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864754-13-2 molecular structure
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tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate

ChemBase ID: 140763
Molecular Formular: C22H33BN2O5
Molecular Mass: 416.31882
Monoisotopic Mass: 416.24825257
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccc(cc1)C(=O)N1CCN(CC1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)C(=O)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
InChI:
InChI=1S/C22H33BN2O5/c1-20(2,3)28-19(27)25-14-12-24(13-15-25)18(26)16-8-10-17(11-9-16)23-29-21(4,5)22(6,7)30-23/h8-11H,12-15H2,1-7H3
InChIKey:
QPYOLSJFOCIOHK-UHFFFAOYSA-N

Cite this record

CBID:140763 http://www.chembase.cn/molecule-140763.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
Synonyms
4-(4-Boc-piperazine-1-carbonyl)phenylboronic acid pinacol ester
tert-Butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoyl]piperazine-1-carboxylate
4-(4-Boc-1-piperazinylcarbonyl)benzeneboronic acid pinacol ester
4-(4-Boc-哌嗪-1-羰基)苯硼酸频哪酯
4-(4-Boc-哌嗪-1-羰基) 苯硼酸频哪酯
CAS Number
864754-13-2
MDL Number
MFCD08706021
PubChem SID
162235003
PubChem CID
17749917

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17749917 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Rotatable Bonds Lipinski's Rule of Five true 
H Acceptors H Donor
LogD (pH = 5.5) 3.6083  LogD (pH = 7.4) 3.6083 
Log P 3.6083  Molar Refractivity 110.3354 cm3
Polarizability 44.59223 Å3 Polar Surface Area 68.31 Å2

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
150-160 °C expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
TSCA Listed
expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C22H33BN2O5 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 684287 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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