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1073354-18-3 molecular structure
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1-(propan-2-yl)-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine

ChemBase ID: 292173
Molecular Formular: C19H31BN2O2
Molecular Mass: 330.27264
Monoisotopic Mass: 330.24785864
SMILES and InChIs

SMILES:
CC1(C)C(C)(C)OB(c2ccc(N3CCN(C(C)C)CC3)cc2)O1
Canonical SMILES:
CC(N1CCN(CC1)c1ccc(cc1)B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C19H31BN2O2/c1-15(2)21-11-13-22(14-12-21)17-9-7-16(8-10-17)20-23-18(3,4)19(5,6)24-20/h7-10,15H,11-14H2,1-6H3
InChIKey:
CSORKGLMGUQQOY-UHFFFAOYSA-N

Cite this record

CBID:292173 http://www.chembase.cn/molecule-292173.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-(propan-2-yl)-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
IUPAC Traditional name
1-isopropyl-4-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]piperazine
Synonyms
1-Isopropyl-4-(4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)piperazine
4-(4-ISOPROPYLPIPERIZINYL)PHENYLBORONIC ACID, PINACOL ESTER
CAS Number
1073354-18-3
MDL Number
MFCD06795656
PubChem SID
180677704
PubChem CID
17750254

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 17750254 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.9397508  LogD (pH = 7.4) 3.7504764 
Log P 4.7217  Molar Refractivity 95.3592 cm3
Polarizability 38.843533 Å3 Polar Surface Area 24.94 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
95+% 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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