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1203499-31-3 molecular structure
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N-{4-hydroxy-5-[2-(trimethylsilyl)ethynyl]pyridin-3-yl}acetamide

ChemBase ID: 50536
Molecular Formular: C12H16N2O2Si
Molecular Mass: 248.35314
Monoisotopic Mass: 248.09810429
SMILES and InChIs

SMILES:
c1(cncc(c1O)NC(=O)C)C#C[Si](C)(C)C
Canonical SMILES:
CC(=O)Nc1cncc(c1O)C#C[Si](C)(C)C
InChI:
InChI=1S/C12H16N2O2Si/c1-9(15)14-11-8-13-7-10(12(11)16)5-6-17(2,3)4/h7-8H,1-4H3,(H,13,16)(H,14,15)
InChIKey:
WIFGXFSIJSLBTJ-UHFFFAOYSA-N

Cite this record

CBID:50536 http://www.chembase.cn/molecule-50536.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-{4-hydroxy-5-[2-(trimethylsilyl)ethynyl]pyridin-3-yl}acetamide
IUPAC Traditional name
N-{4-hydroxy-5-[2-(trimethylsilyl)ethynyl]pyridin-3-yl}acetamide
Synonyms
N-(4-Hydroxy-5-((trimethylsilyl)ethynyl)pyridin-3-yl)acetamide
N-(4-Hydroxy-5-((trimethylsilyl)ethynyl)-pyridin-3-yl)acetamide
N-(4-Hydroxy-5-((trimethylsilyl)ethynyl)pyridin-3-yl)acetamide
CAS Number
1203499-31-3
MDL Number
MFCD13176635
PubChem SID
162055299
PubChem CID
46318093

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 9.062194  H Acceptors
H Donor LogD (pH = 5.5) 1.7747345 
LogD (pH = 7.4) 1.7660831  Log P 1.775 
Molar Refractivity 60.9816 cm3 Polarizability 25.963776 Å3
Polar Surface Area 62.22 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Safety Information Product Information Bioassay(PubChem)
Storage Warning
IRRITANT expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
TSCA Listed
false expand Show data source
Purity
97% expand Show data source
Empirical Formula (Hill Notation)
C12H16N2O2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE000721 external link
Other Notes
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Legal Information
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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