5-(4-hydroxypiperidin-1-yl)thiophene-2-carbaldehyde

• ChemBase编号: 40552
• 分子式: C10H13NO2S
• 平均质量: 211.28072
• 单一同位素质量: 211.06669966
• SMILES: c1(sc(cc1)C=O)N1CCC(CC1)O
• Canonical SMILES: O=Cc1ccc(s1)N1CCC(CC1)O
• InChI: InChI=1S/C10H13NO2S/c12-7-9-1-2-10(14-9)11-5-3-8(13)4-6-11/h1-2,7-8,13H,3-6H2
• InChIKey: QGNLQHONMNFZJP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 5-(4-hydroxypiperidin-1-yl)thiophene-2-carbaldehyde
• IUPAC传统名: 5-(4-hydroxypiperidin-1-yl)thiophene-2-carbaldehyde
• 别名: 5-(4-Hydroxypiperidino)-2-thiophenecarbaldehyde; 2-Formyl-5-(4-hydroxypiperidin-1-yl)thiophene; 1-(5-Formylthien-2-yl)-4-hydroxypiperidine; 5-(4-Hydroxypiperidin-1-yl)thiophene-2-carboxaldehyde; 5-(4-Hydroxypiperidin-1-yl)thiophene-2-carbaldehyde

登记号

• CAS号: 207290-72-0
• MDL号: MFCD03425728
• PubChem SID: 162045315
• PubChem CID: 2763540

理论计算性质

• Acid pKa: 15.177787
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): 1.1907289
• LogD (pH = 7.4): 1.1907289
• Log P: 1.1907289
• 摩尔折射率: 56.8447 cm^3
• 极化性: 21.161762 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 137 - 139 °C; 137-139°C

安全信息

• 保存注意事项: IRRITANT; Irritant
• TSCA收录: false

产品相关信息

• 纯度: >95%; 97%