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470478-90-1 molecular structure
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tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate

ChemBase ID: 77227
Molecular Formular: C21H33BN2O4
Molecular Mass: 388.30872
Monoisotopic Mass: 388.25333795
SMILES and InChIs

SMILES:
N1(c2ccc(cc2)B2OC(C(O2)(C)C)(C)C)CCN(CC1)C(=O)OC(C)(C)C
Canonical SMILES:
O=C(N1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)OC(C)(C)C
InChI:
InChI=1S/C21H33BN2O4/c1-19(2,3)26-18(25)24-14-12-23(13-15-24)17-10-8-16(9-11-17)22-27-20(4,5)21(6,7)28-22/h8-11H,12-15H2,1-7H3
InChIKey:
ZMAVVXGWEHZLDW-UHFFFAOYSA-N

Cite this record

CBID:77227 http://www.chembase.cn/molecule-77227.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)phenyl]piperazine-1-carboxylate
IUPAC Traditional name
tert-butyl 4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
Synonyms
tert-butyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine-1-carboxylate
4-(N-tert-Butoxycarbonylpiperazine)benzeneboronic acid pinacol ester
4-(Piperazin-1-yl)benzeneboronic acid pinacol ester, N4-BOC protected 90%
4-(4-TERT-BUTOXYCARBONYLPIPERAZINYL)PHENYLBORONIC ACID, PINACOL ESTER
CAS Number
470478-90-1
MDL Number
MFCD06411544
PubChem SID
162042100
PubChem CID
2795514

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2795514 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7285404  LogD (pH = 7.4) 4.728599 
Log P 4.7286  Molar Refractivity 105.8922 cm3
Polarizability 42.885036 Å3 Polar Surface Area 51.24 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
156-158°C expand Show data source
Storage Warning
Harmful/Toxic expand Show data source
Purity
90% 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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