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

• ChemBase编号: 128288
• 分子式: C15H21NO4
• 平均质量: 279.33154
• 单一同位素质量: 279.14705816
• 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

名称和登记号

名称

• IUPAC标准名: methyl 2-[N-(2,6-dimethylphenyl)-2-methoxyacetamido]propanoate
• IUPAC传统名: (+-)-metalaxyl
• 别名: 甲霜林; 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

登记号

• CAS号: 57837-19-1
• EC号: 260-979-7
• MDL号: MFCD00055447
• Beilstein号: 2947777
• PubChem SID: 24899122; 162222596; 24862231
• PubChem CID: 42586
• CHEMBL: 105809
• 维基百科标题: Metalaxyl

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: 29.419752 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: 8,400 mg/L at 22 °C in water; Chloroform; Methanol
• 外观: Fine white powder; Pale Beige Solid
• 熔点: 69-73 °C; 71-72 °C; 72-74°C
• 沸点: 295.9 °C at 760 mm Hg
• 闪点: 100 °C; 212 °F
• 密度: 1.20g/cm^3 at 20 °C
• 分配系数: 1.65 (octanol/water)

安全信息

• 保存条件: Refrigerator
• RTECS编号: AY6910000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 2
• 危险公开号: 22-43-52/53
• 安全公开号: 13-24-37-46-61
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H317-H412
• GHS警示性声明: P273-P280
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 级别: analytical standard; PESTANAL®, analytical standard
• 包装: ampule of 100 mg
• 适用性: passes test for identity (NMR)
• Empirical Formula (Hill Notation): C15H21NO4

详细说明

Sigma Aldrich - 32012

法律信息
PESTANAL 注册商标 Sigma-Aldrich Laborchemikalien GmbH

Toronto Research Chemicals - 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)