[(5-fluoro-1H-indol-2-yl)methyl](methyl)amine; methanesulfonic acid

• ChemBase编号: 143942
• 分子式: C11H15FN2O3S
• 平均质量: 274.3118032
• 单一同位素质量: 274.07874157
• SMILES: CNCc1cc2cc(ccc2[nH]1)F.CS(=O)(=O)O
• Canonical SMILES: CS(=O)(=O)O.CNCc1cc2c([nH]1)ccc(c2)F
• InChI: InChI=1S/C10H11FN2.CH4O3S/c1-12-6-9-5-7-4-8(11)2-3-10(7)13-9;1-5(2,3)4/h2-5,12-13H,6H2,1H3;1H3,(H,2,3,4)
• InChIKey: XZAIUGDKSLKTGU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [(5-fluoro-1H-indol-2-yl)methyl](methyl)amine; methanesulfonic acid
• IUPAC传统名: [(5-fluoro-1H-indol-2-yl)methyl](methyl)amine; methanesulfonic acid
• 别名: 1-(5-Fluoro-1H-indol-2-yl)-N-methylmethanamine methanesulfonate

登记号

• MDL号: MFCD13193816
• PubChem SID: 162238159
• PubChem CID: 53398780

理论计算性质

• Acid pKa: 15.738904
• 质子受体: 1
• 质子供体: 2
• LogD (pH = 5.5): -1.4515605
• LogD (pH = 7.4): -0.23199762
• Log P: 1.6930597
• 摩尔折射率: 50.4864 cm^3
• 极化性: 20.394184 Å^3
• 极化表面积: 27.82 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C11H15FN2O3S

详细说明

Sigma Aldrich - CBR00595

Other Notes
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