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652148-98-6 molecular structure
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5-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine

ChemBase ID: 237761
Molecular Formular: C11H15BBrNO2
Molecular Mass: 283.9573
Monoisotopic Mass: 283.03792113
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1ncc(cc1)Br
Canonical SMILES:
Brc1ccc(nc1)B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C11H15BBrNO2/c1-10(2)11(3,4)16-12(15-10)9-6-5-8(13)7-14-9/h5-7H,1-4H3
InChIKey:
IEIMZGXYHAJOOT-UHFFFAOYSA-N

Cite this record

CBID:237761 http://www.chembase.cn/molecule-237761.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
5-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
IUPAC Traditional name
5-bromo-2-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
Synonyms
5-bromo-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine
5-BROMOPYRIDINE-2-BORONIC ACID PINACOL ESTER
CAS Number
652148-98-6
MDL Number
MFCD09952048
PubChem SID
164293671
PubChem CID
53338916

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 53338916 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.078898  LogD (pH = 7.4) 4.0789 
Log P 4.0789  Molar Refractivity 61.4925 cm3
Polarizability 25.889961 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Product Information Bioassay(PubChem)
Melting Point
94 - 96°C expand Show data source
Hydrophobicity(logP)
3.12 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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