(2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypiperidine-2-carboxylic acid

• ChemBase编号: 51528
• 分子式: C11H19NO5
• 平均质量: 245.27226
• 单一同位素质量: 245.12632271
• SMILES: N1(C(=O)OC(C)(C)C)[C@H](C(=O)O)C[C@@H](CC1)O
• Canonical SMILES: O[C@@H]1CCN([C@@H](C1)C(=O)O)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO5/c1-11(2,3)17-10(16)12-5-4-7(13)6-8(12)9(14)15/h7-8,13H,4-6H2,1-3H3,(H,14,15)/t7-,8+/m1/s1
• InChIKey: GCAZZUFIDGXTDA-SFYZADRCSA-N

名称和登记号

名称

• IUPAC标准名: (2S,4R)-1-[(tert-butoxy)carbonyl]-4-hydroxypiperidine-2-carboxylic acid
• IUPAC传统名: (2S,4R)-1-(tert-butoxycarbonyl)-4-hydroxypiperidine-2-carboxylic acid
• 别名: CIS-4-hydroxy-piperidine-1,2-dicarboxylic acid 1-tert-butyl ester; (2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypiperidine-2-carboxylic acid; (2S,4R)-4-Hydroxypiperidine-2-carboxylic acid, N-BOC protected 95+%; (2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxyhexahydro-2-pyridinecarboxylic acid; (2S,4R)-1-(tert-Butoxycarbonyl)-4-hydroxypiperidine-2-carboxylic acid

登记号

• CAS号: 175671-49-5; 955016-25-8
• MDL号: MFCD10688305; MFCD04112667
• PubChem SID: 162056291
• PubChem CID: 2755980

理论计算性质

• Acid pKa: 3.8970623
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -1.5102131
• LogD (pH = 7.4): -3.1167927
• Log P: 0.09831378
• 摩尔折射率: 59.2427 cm^3
• 极化性: 23.436245 Å^3
• 极化表面积: 87.07 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: >163°C(dec); >163(dec.)°C; dec > 163 °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+%