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532391-30-3 molecular structure
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2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide

ChemBase ID: 15484
Molecular Formular: C16H25BN2O3
Molecular Mass: 304.1923
Monoisotopic Mass: 304.19582307
SMILES and InChIs

SMILES:
c1cnc(c(c1)B1OC(C(O1)(C)C)(C)C)NC(=O)C(C)(C)C
Canonical SMILES:
O=C(C(C)(C)C)Nc1ncccc1B1OC(C(O1)(C)C)(C)C
InChI:
InChI=1S/C16H25BN2O3/c1-14(2,3)13(20)19-12-11(9-8-10-18-12)17-21-15(4,5)16(6,7)22-17/h8-10H,1-7H3,(H,18,19,20)
InChIKey:
JTGWGXPOGSUYCT-UHFFFAOYSA-N

Cite this record

CBID:15484 http://www.chembase.cn/molecule-15484.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
IUPAC Traditional name
2,2-dimethyl-N-[3-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
Synonyms
2,2-Dimethyl-N-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-propionamide
2,2-Dimethyl-N-[3-(4,4,5,5-tetramethyl-[1,3,2]-dioxaborolan-2-yl)-pyridin-2-yl]-propionamide
N-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]pivalamide
2-(2,2,2-Trimethylacetamido)pyridine-3-boronic acid pinacol ester
2,2-Dimethyl-N-[3-(4,4,5,5-tetramethyl-[1,3,2]dioxaborolan-2-yl)-pyridin-2-yl]-propionamide
2-(2,2,2-TRIMETHYLACETAMIDO)PYRIDINE-3-BORONIC ACID PINACOL ESTER
2-(特戊酰氨基)吡啶-3-硼酸频哪醇酯
CAS Number
532391-30-3
MDL Number
MFCD06658997
PubChem SID
160978791
PubChem CID
17750164

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.680728  H Acceptors
H Donor LogD (pH = 5.5) 4.46707 
LogD (pH = 7.4) 4.468262  Log P 4.4683 
Molar Refractivity 82.4351 cm3 Polarizability 33.51106 Å3
Polar Surface Area 60.45 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
155.0-155.2°C expand Show data source
155°C expand Show data source
Storage Warning
IRRITANT expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-37 expand Show data source
TSCA Listed
false expand Show data source
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
97% expand Show data source
98% expand Show data source
Empirical Formula (Hill Notation)
C16H25BN2O3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000257 external link
Other Notes
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Legal Information
Product of Adesis

REFERENCES

REFERENCES

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PATENTS

PATENTS

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