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1257642-71-9 molecular structure
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2-(6-chloropyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione

ChemBase ID: 141628
Molecular Formular: C10H10BClN2O4
Molecular Mass: 268.4614
Monoisotopic Mass: 268.04221489
SMILES and InChIs

SMILES:
B1(OC(=O)CN(CC(=O)O1)C)c1ccc(nc1)Cl
Canonical SMILES:
CN1CC(=O)OB(OC(=O)C1)c1ccc(nc1)Cl
InChI:
InChI=1S/C10H10BClN2O4/c1-14-5-9(15)17-11(18-10(16)6-14)7-2-3-8(12)13-4-7/h2-4H,5-6H2,1H3
InChIKey:
PVUDAIRKNDZTBL-UHFFFAOYSA-N

Cite this record

CBID:141628 http://www.chembase.cn/molecule-141628.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-(6-chloropyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
IUPAC Traditional name
2-(6-chloropyridin-3-yl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
Synonyms
2-(6-Chloro-3-pyridinyl)-6-methyl-1,3,6,2-dioxazaborocane-4,8-dione
6-Chloro-3-pyridineboronic acid MIDA ester
2-Chloropyridine-5-boronic acid MIDA ester
6-Chloro-3-pyridinylboronic acid MIDA ester
2-氯吡啶-5-硼酸甲基亚氨基二乙酸酯
6-氯-3-吡啶硼酸甲基亚氨基二乙酸酯
CAS Number
1257642-71-9
MDL Number
MFCD11215241
PubChem SID
162235862
PubChem CID
71310667

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price
Sigma Aldrich
700908 external link Add to cart Please log in.
Data Source Data ID
PubChem 71310667 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 1.7476128  LogD (pH = 7.4) 1.7518457 
Log P 1.7519  Molar Refractivity 59.4856 cm3
Polarizability 24.981619 Å3 Polar Surface Area 68.73 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
222-226 °C expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36/37 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C10H10BClN2O4 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 700908 external link
Application
Suzuki Cross-Coupling with MIDA Boronates
Packaging
1, 5 g in glass bottle

REFERENCES

REFERENCES

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PATENTS

PATENTS

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