(2E)-2-[2-(4-hydroxy-2-methylphenoxymethyl)phenyl]-2-(methoxyimino)acetic acid

• ChemBase编号: 170688
• 分子式: C17H17NO5
• 平均质量: 315.32058
• 单一同位素质量: 315.11067265
• SMILES: c1cccc(c1/C(=N\OC)/C(=O)O)COc1c(cc(cc1)O)C
• Canonical SMILES: CO/N=C(\c1ccccc1COc1ccc(cc1C)O)/C(=O)O
• InChI: InChI=1S/C17H17NO5/c1-11-9-13(19)7-8-15(11)23-10-12-5-3-4-6-14(12)16(17(20)21)18-22-2/h3-9,19H,10H2,1-2H3,(H,20,21)/b18-16+
• InChIKey: HEMVDCDJEKCCCZ-FBMGVBCBSA-N

名称和登记号

名称

• IUPAC标准名: (2E)-2-[2-(4-hydroxy-2-methylphenoxymethyl)phenyl]-2-(methoxyimino)acetic acid
• IUPAC传统名: (2E)-[2-(4-hydroxy-2-methylphenoxymethyl)phenyl](methoxyimino)acetic acid
• 别名: 2-[(4-Hydroxy-2-methylphenoxy)methyl]-α-(methoxyimino)benzeneacetic Acid; 4-Hydroxy Kresoxim-methyl Carboxylic Acid

登记号

• CAS号: 181373-11-5
• PubChem SID: 164226598
• PubChem CID: 71749084

理论计算性质

• Acid pKa: 3.328305
• 质子受体: 6
• 质子供体: 2
• LogD (pH = 5.5): 1.4983469
• LogD (pH = 7.4): 0.2335976
• Log P: 3.6545858
• 摩尔折射率: 84.6576 cm^3
• 极化性: 32.26662 Å^3
• 极化表面积: 88.35 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

详细说明

Toronto Research Chemicals - H943690

A metabolite of the agricultural fungicide Kresoxim-methyl(K659000).

参考文献

• Salmon, F. et a.: Xenobiotica, 26, 803 (1996)
• Gold, R.E. et al: Mod. Fungic. Antifungal Compd., 11, 79 (1996)