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57837-19-1 molecular structure
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methyl 2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate

ChemBase ID: 128288
Molecular Formular: C15H21NO4
Molecular Mass: 279.33154
Monoisotopic Mass: 279.14705816
SMILES and InChIs

SMILES:
Cc1c(c(ccc1)C)N(C(C)C(=O)OC)C(=O)COC
Canonical SMILES:
COCC(=O)N(c1c(C)cccc1C)C(C(=O)OC)C
InChI:
InChI=1S/C15H21NO4/c1-10-7-6-8-11(2)14(10)16(13(17)9-19-4)12(3)15(18)20-5/h6-8,12H,9H2,1-5H3
InChIKey:
ZQEIXNIJLIKNTD-UHFFFAOYSA-N

Cite this record

CBID:128288 http://www.chembase.cn/molecule-128288.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl 2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate
IUPAC Traditional name
(+-)-metalaxyl
Synonyms
N-(2,6-Dimethylphenyl)-N-(2-methoxyacetyl)alanine Methyl Ester
(+/-)-Metalaxyl
Allegiance
Apron
Metanaxin
Metasyl
Metaxanine
Methyl N-Methoxyacetyl-N-(2,6-dimethylphenyl)-DL-alaninate
Ridomil
N-(2,6-Dimethylphenyl)-N-(methoxyacetyl)-DL-alanine methyl ester
Metalaxyl
Metalaxyl
甲霜林
CAS Number
57837-19-1
EC Number
260-979-7
MDL Number
MFCD00055447
Beilstein Number
2947777
PubChem SID
24899122
162222596
24862231
PubChem CID
42586
CHEMBL
105809
Wikipedia Title
Metalaxyl

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
Acid pKa 15.797173  H Acceptors
H Donor LogD (pH = 5.5) 2.1203852 
LogD (pH = 7.4) 2.1203852  Log P 2.1203852 
Molar Refractivity 75.9203 cm3 Polarizability 29.419752 Å3
Polar Surface Area 55.84 Å2 Rotatable Bonds
Lipinski's Rule of Five true 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Solubility
8,400 mg/L at 22 °C in water expand Show data source
Chloroform expand Show data source
Methanol expand Show data source
Apperance
Fine white powder expand Show data source
Pale Beige Solid expand Show data source
Melting Point
69-73 °C expand Show data source
71-72 °C expand Show data source
72-74°C expand Show data source
Boiling Point
295.9 °C at 760 mm Hg expand Show data source
Flash Point
100 °C expand Show data source
212 °F expand Show data source
Density
1.20g/cm3 at 20 °C expand Show data source
Partition Coefficient
1.65 (octanol/water) expand Show data source
Storage Condition
Refrigerator expand Show data source
RTECS
AY6910000 expand Show data source
European Hazard Symbols
Harmful Harmful (Xn) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
German water hazard class
2 expand Show data source
Risk Statements
22-43-52/53 expand Show data source
Safety Statements
13-24-37-46-61 expand Show data source
GHS Pictograms
GHS07 expand Show data source
GHS Signal Word
Warning expand Show data source
GHS Hazard statements
H302-H317-H412 expand Show data source
GHS Precautionary statements
P273-P280 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Faceshields, Gloves expand Show data source
Grade
analytical standard expand Show data source
PESTANAL®, analytical standard expand Show data source
Certificate of Analysis
Download expand Show data source
Packaging
ampule of 100 mg expand Show data source
Suitability
passes test for identity (NMR) expand Show data source
Empirical Formula (Hill Notation)
C15H21NO4 expand Show data source

DETAILS

DETAILS

Wikipedia Wikipedia Sigma Aldrich Sigma Aldrich TRC TRC
Sigma Aldrich - 32012 external link
Legal Information
PESTANAL is a registered trademark of Sigma-Aldrich Laborchemikalien GmbH
Toronto Research Chemicals - M258740 external link
Agricultural fungicide. Phenylamide fungicide or use in food crops, shrubs and turf.

REFERENCES

REFERENCES

From Suppliers Google Scholar IconGoogle Scholar PubMed iconPubMed Google Books IconGoogle Books
  • • Boughalleb, N., et al.: Int. J. Agric. Res., 5, 1057 (2010)
  • • Lian, Y., et al.: J. Agric. Food Chem., 58, 9428 (2010)
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PATENTS

PATENTS

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INTERNET

INTERNET

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