{2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol hydrochloride

• ChemBase编号: 118940
• 分子式: C11H16ClNO3
• 平均质量: 245.70264
• 单一同位素质量: 245.08187106
• SMILES: c12c(COC(O1)(C)C)c(cnc2C)CO.Cl
• Canonical SMILES: OCc1cnc(c2c1COC(O2)(C)C)C.Cl
• InChI: InChI=1S/C11H15NO3.ClH/c1-7-10-9(8(5-13)4-12-7)6-14-11(2,3)15-10;/h4,13H,5-6H2,1-3H3;1H
• InChIKey: VGNFNNKTPXNCCB-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {2,2,8-trimethyl-2H,4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol hydrochloride
• IUPAC传统名: {2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl}methanol hydrochloride
• 别名: (2,2,8-trimethyl-4H-[1,3]dioxino[4,5-c]pyridin-5-yl)methanol hydrochloride

登记号

• PubChem SID: 162107238
• PubChem CID: 12311203

理论计算性质

• Acid pKa: 14.568338
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 0.13066934
• LogD (pH = 7.4): 0.25205967
• Log P: 0.25387087
• 摩尔折射率: 56.0434 cm^3
• 极化性: 21.671782 Å^3
• 极化表面积: 51.58 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

产品相关信息

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