2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,3-thiazole-4-carboxylic acid

• ChemBase编号: 44804
• 分子式: C14H20N2O4S
• 平均质量: 312.3846
• 单一同位素质量: 312.11437813
• SMILES: c1(nc(sc1)C1CCN(C(=O)OC(C)(C)C)CC1)C(=O)O
• Canonical SMILES: O=C(N1CCC(CC1)c1scc(n1)C(=O)O)OC(C)(C)C
• InChI: InChI=1S/C14H20N2O4S/c1-14(2,3)20-13(19)16-6-4-9(5-7-16)11-15-10(8-21-11)12(17)18/h8-9H,4-7H2,1-3H3,(H,17,18)
• InChIKey: KIRRXZPLONWSFO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{1-[(tert-butoxy)carbonyl]piperidin-4-yl}-1,3-thiazole-4-carboxylic acid
• IUPAC传统名: 2-[1-(tert-butoxycarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylic acid
• 别名: 2-[1-(tert-Butoxycarbonyl)-4-piperidinyl]-1,3-thiazole-4-carboxylic acid; 1-(tert-Butoxycarbonyl)-4-(4-carboxy-1,3-thiazol-2-yl)piperidine; 2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-4-carboxy-1,3-thiazole; 2-[1-(tert-Butoxycarbonyl)piperidin-4-yl]-1,3-thiazole-4-carboxylic acid

登记号

• CAS号: 668484-45-5; 365413-00-9
• MDL号: MFCD06658980
• PubChem SID: 162049567
• PubChem CID: 2795531

理论计算性质

• Acid pKa: 3.1769993
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -0.11517411
• LogD (pH = 7.4): -1.264382
• Log P: 2.1853075
• 摩尔折射率: 78.018 cm^3
• 极化性: 30.1661 Å^3
• 极化表面积: 79.73 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 162-166°C

安全信息

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

产品相关信息

• 纯度: >95%; 95%