methyl (2R)-2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate

• ChemBase ID: 156964
• Molecular Formular: C15H21NO4
• Molecular Mass: 279.33154
• Monoisotopic Mass: 279.14705816
• SMILES: Cc1cccc(c1N([C@H](C)C(=O)OC)C(=O)COC)C
• Canonical SMILES: COCC(=O)N(c1c(C)cccc1C)[C@@H](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/t12-/m1/s1
• InChIKey: ZQEIXNIJLIKNTD-GFCCVEGCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl (2R)-2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate
• IUPAC Traditional name: (-)-metalaxyl
• Synonyms: N-(2,6-Dimethylphenyl)-N-(methoxyacetyl)-D-alanine methyl ester; Mefenoxam; Metalaxyl-M; N-(2,6-二甲苯基)-N-(甲氧基乙酰基)-D-丙氨酸甲酯; 精甲霜灵; 甲霜林-M

Database IDs

• CAS Number: 70630-17-0
• MDL Number: MFCD03701742
• PubChem SID: 162251101
• PubChem CID: 11150163

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

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-41
• Safety Statements: 26-39-46
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H318
• GHS Precautionary statements: P280-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

Product Information

• Grade: PESTANAL®, analytical standard
• Empirical Formula (Hill Notation): C15H21NO4

DETAILS

Sigma Aldrich - 32808

Legal Information
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