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1203499-42-6 molecular structure
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6-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one

ChemBase ID: 50620
Molecular Formular: C12H14N2O2Si
Molecular Mass: 246.33726
Monoisotopic Mass: 246.08245423
SMILES and InChIs

SMILES:
n1c(ccc2c1OCC(=O)N2)C#C[Si](C)(C)C
Canonical SMILES:
O=C1COc2c(N1)ccc(n2)C#C[Si](C)(C)C
InChI:
InChI=1S/C12H14N2O2Si/c1-17(2,3)7-6-9-4-5-10-12(13-9)16-8-11(15)14-10/h4-5H,8H2,1-3H3,(H,14,15)
InChIKey:
FRBGNSZWKAUYEJ-UHFFFAOYSA-N

Cite this record

CBID:50620 http://www.chembase.cn/molecule-50620.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
6-[2-(trimethylsilyl)ethynyl]-1H,2H,3H-pyrido[2,3-b][1,4]oxazin-2-one
IUPAC Traditional name
6-[2-(trimethylsilyl)ethynyl]-1H,3H-pyrido[2,3-b][1,4]oxazin-2-one
Synonyms
6-((Trimethylsilyl)ethynyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
6-((Trimethylsilyl)ethynyl)-1H-pyrido-[2,3-b][1,4]oxazin-2(3H)-one
6-((Trimethylsilyl)ethynyl)-1H-pyrido[2,3-b][1,4]oxazin-2(3H)-one
CAS Number
1203499-42-6
MDL Number
MFCD13563083
PubChem SID
162055383
PubChem CID
46318219

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 46318219 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 11.035571  H Acceptors
H Donor LogD (pH = 5.5) 2.6140912 
LogD (pH = 7.4) 2.6140018  Log P 2.6141 
Molar Refractivity 58.8463 cm3 Polarizability 25.319967 Å3
Polar Surface Area 51.22 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
Empirical Formula (Hill Notation)
C12H14N2O2Si expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - ADE001269 external link
Other Notes
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REFERENCES

REFERENCES

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PATENTS

PATENTS

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