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1032358-00-1 molecular structure
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3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 296843
Molecular Formular: C12H18BNO2
Molecular Mass: 219.08782
Monoisotopic Mass: 219.14305922
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ccncc1C
Canonical SMILES:
Cc1cnccc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C12H18BNO2/c1-9-8-14-7-6-10(9)13-15-11(2,3)12(4,5)16-13/h6-8H,1-5H3
InChIKey:
MMCGEOWPLNVYGO-UHFFFAOYSA-N

Cite this record

CBID:296843 http://www.chembase.cn/molecule-296843.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
3-methyl-4-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
3-Methylpyridine-4-boronic acid pinacol ester
3-METHYLPYRIDINE-4-BORONIC ACID PINACOL ESTER
3-甲基吡啶-4-硼酸频哪酯
CAS Number
1032358-00-1
MDL Number
MFCD07374972
PubChem SID
180682374
PubChem CID
45588135

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 45588135 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 3.0544055  LogD (pH = 7.4) 3.0556836 
Log P 3.0557  Molar Refractivity 58.5974 cm3
Polarizability 24.869036 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305+P351+P338-P302+P352-P321-P405-P501A expand Show data source
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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