5-(chloromethyl)-2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridine hydrochloride

• ChemBase编号: 10971
• 分子式: C11H15Cl2NO2
• 平均质量: 264.1483
• 单一同位素质量: 263.04798409
• SMILES: c12c(COC(O1)(C)C)c(cnc2C)CCl.Cl
• Canonical SMILES: ClCc1cnc(c2c1COC(O2)(C)C)C.Cl
• InChI: InChI=1S/C11H14ClNO2.ClH/c1-7-10-9(8(4-12)5-13-7)6-14-11(2,3)15-10;/h5H,4,6H2,1-3H3;1H
• InChIKey: MBHPZUUGVMVQMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(chloromethyl)-2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridine hydrochloride
• IUPAC传统名: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine hydrochloride
• 别名: 5-(chloromethyl)-2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridine hydrochloride; 5-Chloromethyl-2,2,8-trimethyl-4H-[1,3]dioxino-[4,5-c]pyridine hydrochloride

登记号

• MDL号: MFCD00449590
• PubChem SID: 160974278
• PubChem CID: 9549383

理论计算性质

• 质子受体: 3
• 质子供体: 0
• LogD (pH = 5.5): 1.4585186
• LogD (pH = 7.4): 1.6061801
• Log P: 1.6084627
• 摩尔折射率: 59.0944 cm^3
• 极化性: 22.884398 Å^3
• 极化表面积: 31.35 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

产品相关信息

• 成盐信息: HCl
• 分类: Derivatives & analogs of Natural Compounds