3-(1H-indol-1-yl)propan-1-amine; methanesulfonic acid

• ChemBase编号: 143949
• 分子式: C12H18N2O3S
• 平均质量: 270.34792
• 单一同位素质量: 270.10381345
• SMILES: CS(=O)(=O)O.c1ccc2c(c1)ccn2CCCN
• Canonical SMILES: CS(=O)(=O)O.NCCCn1ccc2c1cccc2
• InChI: InChI=1S/C11H14N2.CH4O3S/c12-7-3-8-13-9-6-10-4-1-2-5-11(10)13;1-5(2,3)4/h1-2,4-6,9H,3,7-8,12H2;1H3,(H,2,3,4)
• InChIKey: QHOYTGAGZATHEK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 3-(1H-indol-1-yl)propan-1-amine; methanesulfonic acid
• IUPAC传统名: 3-(indol-1-yl)propan-1-amine; methanesulfonic acid
• 别名: 3-(1H-Indol-1-yl)propan-1-amine methanesulfonate

登记号

• MDL号: MFCD11841225
• PubChem SID: 162238166
• PubChem CID: 45595270

理论计算性质

• 质子受体: 1
• 质子供体: 1
• LogD (pH = 5.5): -1.4672428
• LogD (pH = 7.4): -1.1072979
• Log P: 1.5586598
• 摩尔折射率: 54.8564 cm^3
• 极化性: 22.616974 Å^3
• 极化表面积: 30.95 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• Empirical Formula (Hill Notation): C12H18N2O3S

详细说明

Sigma Aldrich - CBR00597

Other Notes
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