5-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxylic acid hydrochloride

• ChemBase编号: 12531
• 分子式: C14H20ClNO2S
• 平均质量: 301.8321
• 单一同位素质量: 301.09032757
• SMILES: c1cc(sc1C1=CC(NC(C1)(C)C)(C)C)C(=O)O.Cl
• Canonical SMILES: OC(=O)c1ccc(s1)C1=CC(NC(C1)(C)C)(C)C.Cl
• InChI: InChI=1S/C14H19NO2S.ClH/c1-13(2)7-9(8-14(3,4)15-13)10-5-6-11(18-10)12(16)17;/h5-7,15H,8H2,1-4H3,(H,16,17);1H
• InChIKey: STIUTOCATOFLGF-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(2,2,6,6-tetramethyl-1,2,3,6-tetrahydropyridin-4-yl)thiophene-2-carboxylic acid hydrochloride
• IUPAC传统名: 5-(2,2,6,6-tetramethyl-1,3-dihydropyridin-4-yl)thiophene-2-carboxylic acid hydrochloride
• 别名: 5-(2,2,6,6-Tetramethyl-1,2,3,6-tetrahydro-pyridin-4-yl)-thiophene-2-carboxylic acid hydrochloride

登记号

• CAS号: 302354-29-6
• MDL号: MFCD01208036
• PubChem SID: 160975838
• PubChem CID: 12004567

理论计算性质

• Acid pKa: 3.2903788
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 0.59089524
• LogD (pH = 7.4): 0.5917174
• Log P: 0.592508
• 摩尔折射率: 74.2192 cm^3
• 极化性: 28.533823 Å^3
• 极化表面积: 49.33 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

安全信息

• 保存注意事项: IRRITANT
• TSCA收录: false