methyl 2-{N-[2,6-bis(2H3)methylphenyl]-2-methoxyacetamido}propanoate

• ChemBase编号: 172795
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• SMILES: c1(cccc(c1N(C(C(=O)OC)C)C(=O)COC)C)C
• 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

名称和登记号

名称

• IUPAC标准名: methyl 2-{N-[2,6-bis(^2H₃)methylphenyl]-2-methoxyacetamido}propanoate
• IUPAC传统名: methyl 2-{N-[2,6-bis(^2H₃)methylphenyl]-2-methoxyacetamido}propanoate
• 别名: N-[2,6-(Dimethyl-d6)phenyl]-N-(2-methoxyacetyl)alanine Methyl Ester; (+/-)-Metalaxyl-d6; Allegiance-d6; Apron-d6; Metanaxin-d6; Metasyl-d6; Metaxanine-d6; Methyl N-Methoxyacetyl-N-[2,6-(dimethyl-d6)phenyl]-DL-alaninate; Ridomil-d6; Metalaxyl-d6

登记号

• PubChem SID: 164228705
• PubChem CID: 71750022

理论计算性质

• Acid pKa: 15.797173
• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 2.1203852
• LogD (pH = 7.4): 2.1203852
• Log P: 2.1203852
• 摩尔折射率: 75.9203 cm^3
• 极化性: 29.569979 Å^3
• 极化表面积: 55.84 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Light Beige Solid
• 熔点: 71-73°C

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - M258742

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

参考文献

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