tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate

• ChemBase编号: 69091
• 分子式: C10H19NO3
• 平均质量: 201.26276
• 单一同位素质量: 201.13649347
• SMILES: N1(C[C@H](CCC1)O)C(=O)OC(C)(C)C
• Canonical SMILES: O[C@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H19NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h8,12H,4-7H2,1-3H3/t8-/m0/s1
• InChIKey: UIJXHKXIOCDSEB-QMMMGPOBSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate
• IUPAC传统名: tert-butyl (3S)-3-hydroxypiperidine-1-carboxylate
• 别名: (S)-1-Boc-3-羟基哌啶; (S)-1-Boc-3-羟基哌啶; (S)-1-叔丁氧羰基-3-羟基哌啶; (3S)-3-Hydroxy-1-piperidinecarboxylic Acid 1,1-dimethylethyl Ester; (S)-3-Hydroxypiperidine-1-carboxylic Acid tert-Butyl Ester; (S)-N-Boc-3-hydroxypiperidine; 1,1-Dimethylethyl (3S)-3-Hydroxy-1-piperidinecarboxylate; 1-Boc-(3S)-3-hydroxypiperidine; tert-Butyl (S)-3-Hydroxypiperidine-1-carboxylate; tert-Butyl (3S)-3-hydroxypiperidine-1-carboxylate; (3S)-1-(tert-Butoxycarbonyl)-3-hydroxypiperidine; (3S)-3-Hydroxypiperidine, N-BOC protected; (S)-1-Boc-3-Hydroxypiperidine; (S)-tert-Butyl 3-hydroxypiperidine-1-carboxylate; (S)-1-Boc-3-hydroxypiperidine

登记号

• CAS号: 143900-44-1
• MDL号: MFCD04115307
• PubChem SID: 162034820
• PubChem CID: 1514399

理论计算性质

• Acid pKa: 14.863168
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.86577713
• LogD (pH = 7.4): 0.8657771
• Log P: 0.86577713
• 摩尔折射率: 53.192 cm^3
• 极化性: 20.97339 Å^3
• 极化表面积: 49.77 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: 34-40 °C; 34-40°C; 46-50°C
• 闪点: >110 °C; >110°C; >110°C(230°F); >230 °F
• 比旋光度: [α]22/D +10.0°, c = 1 in chloroform; +23 (c=5 in methanol)

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C10H19NO3

详细说明

Sigma Aldrich - 687367

包装
1 g in glass bottle

Toronto Research Chemicals - B656650

A piperidine derivative with an amine protecting group used in the preparation of biologically active compounds such as antagonists of the human P2X7 receptor and selective irreversible inhibitors for bruton's tyrosine kinase.