8-(methylamino)octane-1,2,3,4,5,6,7-heptol hydrochloride

• ChemBase编号: 112079
• 分子式: C9H22ClNO7
• 平均质量: 291.72648
• 单一同位素质量: 291.10847973
• SMILES: Cl.CNCC(O)C(O)C(O)C(O)C(O)C(O)CO
• Canonical SMILES: CNCC(C(C(C(C(C(CO)O)O)O)O)O)O.Cl
• InChI: InChI=1S/C9H21NO7.ClH/c1-10-2-4(12)6(14)8(16)9(17)7(15)5(13)3-11;/h4-17H,2-3H2,1H3;1H
• InChIKey: HZOZYFDVWQWHJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 8-(methylamino)octane-1,2,3,4,5,6,7-heptol hydrochloride
• IUPAC传统名: 8-(methylamino)octane-1,2,3,4,5,6,7-heptol hydrochloride
• 别名: N-METHYL OCTOPAMINE HYDROCHLORIDE

登记号

• PubChem SID: 162106607
• PubChem CID: 44135634

理论计算性质

• Acid pKa: 12.401667
• 质子受体: 8
• 质子供体: 8
• LogD (pH = 5.5): -7.7533183
• LogD (pH = 7.4): -6.3743205
• Log P: -4.66499
• 摩尔折射率: 56.7607 cm^3
• 极化性: 23.419727 Å^3
• 极化表面积: 153.64 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: false

详细说明

MP Biomedicals - 05222450

MP Biomedicals Rare Chemical collection