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129986-67-0 molecular structure
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N-methoxy-N-methyl-2-(triphenyl-λ5-phosphanylidene)acetamide

ChemBase ID: 74877
Molecular Formular: C22H22NO2P
Molecular Mass: 363.389341
Monoisotopic Mass: 363.13881558
SMILES and InChIs

SMILES:
P(=CC(=O)N(C)OC)(c1ccccc1)(c1ccccc1)c1ccccc1
Canonical SMILES:
CON(C(=O)C=P(c1ccccc1)(c1ccccc1)c1ccccc1)C
InChI:
InChI=1S/C22H22NO2P/c1-23(25-2)22(24)18-26(19-12-6-3-7-13-19,20-14-8-4-9-15-20)21-16-10-5-11-17-21/h3-18H,1-2H3
InChIKey:
DGBLSOOPDBHHRX-UHFFFAOYSA-N

Cite this record

CBID:74877 http://www.chembase.cn/molecule-74877.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-methoxy-N-methyl-2-(triphenyl-λ5-phosphanylidene)acetamide
N-methoxy-N-methyl-2-(triphenyl-$l^{5}-phosphanylidene)acetamide
IUPAC Traditional name
N-methoxy-N-methyl-2-(triphenyl-λ5-phosphanylidene)acetamide
N-methoxy-N-methyl-2-(triphenyl-$l^{5}-phosphanylidene)acetamide
Synonyms
(N-Methoxymethylaminocarbonylmethylene)triphenylphosphorane
N-Methoxy-N-methyl(triphenylphosphoranylidene)acetamide
N-Methoxy-N-methyl-2-(triphenylphosphoranylidene)acetamide
(N-甲氧基甲基氨基羰基亚甲基)三苯基正膦
N-甲氧基-N-甲基(三苯基正膦亚基)乙酰胺
CAS Number
129986-67-0
MDL Number
MFCD00134433
Beilstein Number
4198472
PubChem SID
24863472
162039795
PubChem CID
2773656

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID
PubChem 2773656 external link

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 5.0633  LogD (pH = 7.4) 5.0633 
Log P 5.0633  Molar Refractivity 106.6458 cm3
Polarizability 41.736538 Å3 Polar Surface Area 29.54 Å2
Rotatable Bonds Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
173-175 °C(lit.) 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
German water hazard class
3 expand Show data source
Risk Statements
36/37/38 expand Show data source
Safety Statements
26-36 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H315-H319-H335 expand Show data source
GHS Precautionary statements
P261-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Purity
98% expand Show data source
Linear Formula
(C6H5)3P=CHCON(OCH3)CH3 expand Show data source

DETAILS

DETAILS

Sigma Aldrich Sigma Aldrich
Sigma Aldrich - 376876 external link
Packaging
5, 25 g in glass bottle
Application
Reactant for:
• Synthesis of electron-deficient alkenes via stereoselective olefination of N-sulfonyl imines1
• Phosphine-catalyzed asymmetric addition reactions2
• Cysteine-catalyzed enantioselective intramolecular Rauhut-Currier reaction3
• Wittig olefination4
• Synthesis of aigialomycin D, a Protein Kinase inhibitor and a potential anticancer agent5

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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