methyl 2-{N-[2,6-dimethyl(1,2,3,4,5,6-13C6)phenyl]-2-methoxyacetamido}propanoate

• ChemBase ID: 144250
• Molecular Formular: C15H21NO4
• Molecular Mass: 285.28746903
• Monoisotopic Mass: 285.16718719
• SMILES: C[13c]1[13cH][13cH][13cH][13c]([13c]1N(C(C)C(=O)OC)C(=O)COC)C
• Canonical SMILES: COCC(=O)N([13c]1[13c](C)[13cH][13cH][13cH][13c]1C)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/i6+1,7+1,8+1,10+1,11+1,14+1
• InChIKey: ZQEIXNIJLIKNTD-HEYPXIGASA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-{N-[2,6-dimethyl(1,2,3,4,5,6-^1^3C₆)phenyl]-2-methoxyacetamido}propanoate
• IUPAC Traditional name: methyl 2-{N-[2,6-dimethyl(1,2,3,4,5,6-^1^3C₆)phenyl]-2-methoxyacetamido}propanoate
• Synonyms: Metalaxyl-(ring-13C6); N-(2,6-Dimethylphenyl-13C6)-N-(2-methoxyacetyl)alanine Methyl Ester; (+/-)-Metalaxyl-13C6; Allegiance-13C6; Apron-13C6; Metanaxin-13C6; Metasyl-13C6; Metaxanine-13C6; Methyl N-Methoxyacetyl-N-(2,6-dimethylphenyl)-DL-alaninate-13C6; Ridomil-13C6; Metalaxyl-13C6

Database IDs

• MDL Number: MFCD19687017
• PubChem SID: 162238466
• PubChem CID: 71311056

CALCULATED PROPERTIES

• Acid pKa: 15.797173
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1203852
• LogD (pH = 7.4): 2.1203852
• Log P: 2.1203852
• Molar Refractivity: 75.9203 cm^3
• Polarizability: 29.419752 Å^3
• Polar Surface Area: 55.84 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 69-73 °C
• Flash Point: 100 °C; 212 °F
• Mass Shift: M+6

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 2
• Risk Statements: 22-43-52/53
• Safety Statements: 13-24-37-46-61
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H302-H317-H412
• GHS Precautionary statements: P273-P280
• Storage Temperature: -20°C

Product Information

• Purity: 98% (CP)
• Isotopic Purity: 99 atom % 13C
• Mol. Weight: mol wt 285.23 by atom % calculation
• Empirical Formula (Hill Notation): 13C6C9H21NO4

DETAILS

Sigma Aldrich - 750905

Packaging
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - M258743

Labelled Metalaxyl (M258740). Agricultural fungicide. Phenylamide fungicide or use in food crops, shrubs and turf.

REFERENCES

• Boughalleb, N., et al.: Int. J. Agric. Res., 5, 1057 (2010)
• Lian, Y., et al.: J. Agric. Food Chem., 58, 9428 (2010)