(E)-N-({7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methylidene)hydroxylamine

• ChemBase编号: 65531
• 分子式: C8H7ClN2O3
• 平均质量: 214.60578
• 单一同位素质量: 214.01451977
• SMILES: c1(cnc2c(c1/C=N/O)OCCO2)Cl
• Canonical SMILES: O/N=C/c1c(Cl)cnc2c1OCCO2
• InChI: InChI=1S/C8H7ClN2O3/c9-6-4-10-8-7(5(6)3-11-12)13-1-2-14-8/h3-4,12H,1-2H2/b11-3+
• InChIKey: DBEQZOHXEMMHOA-QDEBKDIKSA-N

名称和登记号

名称

• IUPAC标准名: (E)-N-({7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methylidene)hydroxylamine
• IUPAC传统名: (E)-N-({7-chloro-2H,3H-[1,4]dioxino[2,3-b]pyridin-8-yl}methylidene)hydroxylamine
• 别名: 7-Chloro-2,3-dihydro-[1,4]dioxino-[2,3-b]pyridine-8-carbaldehyde oxime; 7-Chloro-2,3-dihydro-[1,4]dioxino[2,3-b]pyridine-8-carbaldehyde oxime

登记号

• MDL号: MFCD20487087
• PubChem SID: 162031270
• PubChem CID: 71299056

理论计算性质

• Acid pKa: 7.472713
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): 1.1846027
• LogD (pH = 7.4): 0.9245359
• Log P: 1.1891903
• 摩尔折射率: 50.3825 cm^3
• 极化性: 19.042261 Å^3
• 极化表面积: 63.94 Å^2
• 可自由旋转的化学键: 1
• 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