methyl (2E)-3-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}prop-2-enoate

• ChemBase编号: 54441
• 分子式: C11H11NO4
• 平均质量: 221.20934
• 单一同位素质量: 221.06880784
• SMILES: c1(cnc2c(c1)OCCO2)/C=C/C(=O)OC
• Canonical SMILES: COC(=O)/C=C/c1cnc2c(c1)OCCO2
• InChI: InChI=1S/C11H11NO4/c1-14-10(13)3-2-8-6-9-11(12-7-8)16-5-4-15-9/h2-3,6-7H,4-5H2,1H3/b3-2+
• InChIKey: KTCAKRYTQIXGKW-NSCUHMNNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2E)-3-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}prop-2-enoate; methyl 3-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}prop-2-enoate
• IUPAC传统名: methyl (2E)-3-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}prop-2-enoate; methyl 3-{2H,3H-[1,4]dioxino[2,3-b]pyridin-7-yl}prop-2-enoate
• 别名: (E)-Methyl 3-(2,3-dihydro-[1,4]dioxino-[2,3-b]pyridin-7-yl)acrylate; (E)-Methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)acrylate; (E)-Methyl 3-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)acrylate

登记号

• MDL号: MFCD18374088
• PubChem SID: 162059204
• PubChem CID: 50989093

理论计算性质

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.404915
• LogD (pH = 7.4): 1.4052273
• Log P: 1.4052312
• 摩尔折射率: 56.943 cm^3
• 极化性: 21.755772 Å^3
• 极化表面积: 57.65 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false

产品相关信息

• Empirical Formula (Hill Notation): C11H11NO4

详细说明

Sigma Aldrich - ADE000041

Other Notes
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