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1012084-56-8 molecular structure
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2-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 83826
Molecular Formular: C12H18BNO2
Molecular Mass: 219.08782
Monoisotopic Mass: 219.14305922
SMILES and InChIs

SMILES:
n1c(c(ccc1)B1OC(C(O1)(C)C)(C)C)C
Canonical SMILES:
CC1(C)OB(OC1(C)C)c1cccnc1C
InChI:
InChI=1S/C12H18BNO2/c1-9-10(7-6-8-14-9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
InChIKey:
WXPRMDIXTKNFIG-UHFFFAOYSA-N

Cite this record

CBID:83826 http://www.chembase.cn/molecule-83826.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
2-methyl-3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
2-Methylpyridine-3-boronic acid, pinacol ester
CAS Number
1012084-56-8
MDL Number
MFCD08669594
PubChem SID
162070943
PubChem CID
16414271

DATA SOURCES

DATA SOURCES

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Data Source Data ID Price
Apollo Scientific
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Data Source Data ID
PubChem 16414271 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 2.6885252  LogD (pH = 7.4) 2.758133 
Log P 2.7591  Molar Refractivity 58.1477 cm3
Polarizability 24.868193 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Bioassay(PubChem)
Storage Warning
Irritant expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

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