[2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amine; sulfuric acid

• ChemBase编号: 143752
• 分子式: C8H17N3O4S
• 平均质量: 251.30328
• 单一同位素质量: 251.09397704
• SMILES: Cc1cc(n(n1)CCNC)C.OS(=O)(=O)O
• Canonical SMILES: OS(=O)(=O)O.CNCCn1nc(cc1C)C
• InChI: InChI=1S/C8H15N3.H2O4S/c1-7-6-8(2)11(10-7)5-4-9-3;1-5(2,3)4/h6,9H,4-5H2,1-3H3;(H2,1,2,3,4)
• InChIKey: ALYAUIAFRUKJRZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-(3,5-dimethyl-1H-pyrazol-1-yl)ethyl](methyl)amine; sulfuric acid
• IUPAC传统名: [2-(3,5-dimethylpyrazol-1-yl)ethyl](methyl)amine; sulfuric acid
• 别名: 2-(3,5-Dimethyl-1H-pyrazol-1-yl)-N-methylethanamine sulfate

登记号

• MDL号: MFCD08062588
• PubChem SID: 162237969
• PubChem CID: 53398832

理论计算性质

• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -2.8360453
• LogD (pH = 7.4): -1.937002
• Log P: 0.36763394
• 摩尔折射率: 57.427 cm^3
• 极化性: 17.628962 Å^3
• 极化表面积: 29.85 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): C8H17N3O4S

详细说明

Sigma Aldrich - CBR00716

Other Notes
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