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1083326-55-9 molecular structure
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2-chloro-3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; sulfonylideneamine

ChemBase ID: 298504
Molecular Formular: C17H20BClN2O4S
Molecular Mass: 394.6807
Monoisotopic Mass: 394.09253621
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)Cl)c1ccccc1.N=S(=O)=O
Canonical SMILES:
Clc1ncc(cc1c1ccccc1)B1OC(C(O1)(C)C)(C)C.N=S(=O)=O
InChI:
InChI=1S/C17H19BClNO2.HNO2S/c1-16(2)17(3,4)22-18(21-16)13-10-14(15(19)20-11-13)12-8-6-5-7-9-12;1-4(2)3/h5-11H,1-4H3;1H
InChIKey:
ZKNYSINCPYFHQU-UHFFFAOYSA-N

Cite this record

CBID:298504 http://www.chembase.cn/molecule-298504.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2-chloro-3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; sulfonylideneamine
IUPAC Traditional name
2-chloro-3-phenyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridine; sulfonylideneamine
Synonyms
2-Chloro-3-phenylsulfonamidopyridine-5-boronic acid pinacol ester
2-氯-3-苯基磺酰胺基吡啶-5-硼酸频哪酯
CAS Number
1083326-55-9
MDL Number
MFCD12923396
PubChem SID
180684035
PubChem CID
73995639

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 73995639 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.161599  LogD (pH = 7.4) 5.1616 
Log P 5.1616  Molar Refractivity 84.5585 cm3
Polarizability 36.010983 Å3 Polar Surface Area 31.35 Å2
Rotatable Bonds Lipinski's Rule of Five false 

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
26-37-60 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
96% expand Show data source

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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