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1073354-77-4 molecular structure
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N,2,2-trimethyl-N-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide

ChemBase ID: 296414
Molecular Formular: C18H29BN2O3
Molecular Mass: 332.24546
Monoisotopic Mass: 332.2271232
SMILES and InChIs

SMILES:
B1(OC(C(O1)(C)C)(C)C)c1cc(c(nc1)N(C)C(=O)C(C)(C)C)C
Canonical SMILES:
O=C(C(C)(C)C)N(c1ncc(cc1C)B1OC(C(O1)(C)C)(C)C)C
InChI:
InChI=1S/C18H29BN2O3/c1-12-10-13(19-23-17(5,6)18(7,8)24-19)11-20-14(12)21(9)15(22)16(2,3)4/h10-11H,1-9H3
InChIKey:
UDQCKKFSDYYIAI-UHFFFAOYSA-N

Cite this record

CBID:296414 http://www.chembase.cn/molecule-296414.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N,2,2-trimethyl-N-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
IUPAC Traditional name
N,2,2-trimethyl-N-[3-methyl-5-(tetramethyl-1,3,2-dioxaborolan-2-yl)pyridin-2-yl]propanamide
Synonyms
6-(N-Methylpivalamido)-5-methylpyridine-3-boronic acid pinacol ester
N-[3-Methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2-pyridyl]-N-methyl-2,2-dimethylpropionamide
6-(N,2,2,2-Tetramethylacetamido)-5-methylpyridine-3-boronic acid pinacol ester
6-(N,2,2,2-四甲基乙酰氨基)-5-甲基吡啶-3-硼酸频哪醇酯
CAS Number
1073354-77-4
MDL Number
MFCD09037482
PubChem SID
180681945
PubChem CID
44755179

DATA SOURCES

DATA SOURCES

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Data Source Data ID
PubChem 44755179 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 4.7052946  LogD (pH = 7.4) 4.7053986 
Log P 4.7054  Molar Refractivity 90.5922 cm3
Polarizability 37.115463 Å3 Polar Surface Area 51.66 Å2
Rotatable Bonds Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
134-136°C expand Show data source
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

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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