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1083168-84-6 molecular structure
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2-methoxy-5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 51601
Molecular Formular: C13H20BNO3
Molecular Mass: 249.1138
Monoisotopic Mass: 249.15362391
SMILES and InChIs

SMILES:
c1(cnc(c(c1)B1OC(C(O1)(C)C)(C)C)OC)C
Canonical SMILES:
COc1ncc(cc1B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C13H20BNO3/c1-9-7-10(11(16-6)15-8-9)14-17-12(2,3)13(4,5)18-14/h7-8H,1-6H3
InChIKey:
BMIBJCFFZPYJHF-UHFFFAOYSA-N

Cite this record

CBID:51601 http://www.chembase.cn/molecule-51601.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methoxy-5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
2-methoxy-5-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
2-Methoxy-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
2-Methoxy-5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
CAS Number
1083168-84-6
MDL Number
MFCD12923399
PubChem SID
162056364
PubChem CID
46318122

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.501313  LogD (pH = 7.4) 3.5015965 
Log P 3.5016  Molar Refractivity 65.3741 cm3
Polarizability 27.389717 Å3 Polar Surface Area 40.58 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)
C13H20BNO3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000769 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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