1-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-1,1-dimethylhydrazinium chloride

• ChemBase编号: 80950
• 分子式: C11H16Cl2N2O2
• 平均质量: 279.16294
• 单一同位素质量: 278.05888312
• SMILES: [N+](Cc1cc(cc2c1OCOC2)Cl)(N)(C)C.[Cl-]
• Canonical SMILES: Clc1cc(C[N+](N)(C)C)c2c(c1)COCO2.[Cl-]
• InChI: InChI=1S/C11H16ClN2O2.ClH/c1-14(2,13)5-8-3-10(12)4-9-6-15-7-16-11(8)9;/h3-4H,5-7,13H2,1-2H3;1H/q+1;/p-1
• InChIKey: HMJFZPMAVMYMLS-UHFFFAOYSA-M

名称和登记号

名称

• IUPAC标准名: 1-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-1,1-dimethylhydrazinium chloride
• IUPAC传统名: 1-[(6-chloro-2,4-dihydro-1,3-benzodioxin-8-yl)methyl]-1,1-dimethylhydrazinium chloride
• 别名: 1-[(6-chloro-4H-1,3-benzodioxin-8-yl)methyl]-1,1-dimethylhydrazinium chloride

登记号

• MDL号: MFCD00107605
• PubChem SID: 162068069
• PubChem CID: 2776786

理论计算性质

• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -1.5225004
• LogD (pH = 7.4): -1.5225004
• Log P: -1.5225004
• 摩尔折射率: 66.1624 cm^3
• 极化性: 24.934755 Å^3
• 极化表面积: 44.48 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true
• Acid pKa: 16.631096