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832114-09-7 molecular structure
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1-methyl-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine

ChemBase ID: 808935
Molecular Formular: C16H26BN3O2
Molecular Mass: 303.20754
Monoisotopic Mass: 303.21180749
SMILES and InChIs

SMILES:
C1CNC(CN1C)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
Canonical SMILES:
CN1CCNC(C1)c1nccc(c1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C16H26BN3O2/c1-15(2)16(3,4)22-17(21-15)12-6-7-18-13(10-12)14-11-20(5)9-8-19-14/h6-7,10,14,19H,8-9,11H2,1-5H3
InChIKey:
OAXPTXFYGAZJID-UHFFFAOYSA-N

Cite this record

CBID:808935 http://www.chembase.cn/molecule-808935.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
1-methyl-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
IUPAC Traditional name
1-methyl-3-[4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]piperazine
Synonyms
1-METHYL-5-[4-(4,4,5,5-TETRAMETHYL-1,3,2-DIOXABOROLAN-2-YL)PYRIDIN-2-YL]PIPERAZINE
CAS Number
832114-09-7

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
A&J Pharmtech AJA-O27174 external link Add to cart
Data Source Data ID Price
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AJA-O27174 external link Add to cart Please log in.
Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 0.025811212  LogD (pH = 7.4) 1.7532908 
Log P 2.2606  Molar Refractivity 82.0774 cm3
Polarizability 34.634808 Å3 Polar Surface Area 46.62 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Product Information Bioassay(PubChem)
Purity
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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