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1309980-28-6 molecular structure
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2-fluoro-6-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 51571
Molecular Formular: C15H22BFN2O2
Molecular Mass: 292.1567832
Monoisotopic Mass: 292.17583657
SMILES and InChIs

SMILES:
c1c(nc(cc1B1OC(C(O1)(C)C)(C)C)N1CCCC1)F
Canonical SMILES:
Fc1cc(cc(n1)N1CCCC1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C15H22BFN2O2/c1-14(2)15(3,4)21-16(20-14)11-9-12(17)18-13(10-11)19-7-5-6-8-19/h9-10H,5-8H2,1-4H3
InChIKey:
ZOUXTPYYXXRRDH-UHFFFAOYSA-N

Cite this record

CBID:51571 http://www.chembase.cn/molecule-51571.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-fluoro-6-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
2-fluoro-6-(pyrrolidin-1-yl)-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
2-Fluoro-6-(pyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2-Fluoro-6-(pyrrolidin-1-yl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CAS Number
1309980-28-6
MDL Number
MFCD15530269
PubChem SID
162056334
PubChem CID
46318085

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.4738  LogD (pH = 7.4) 4.4738 
Log P 4.4738  Molar Refractivity 77.0704 cm3
Polarizability 30.55161 Å3 Polar Surface Area 34.59 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C15H22BFN2O2 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000111 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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