tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate

• ChemBase编号: 68117
• 分子式: C11H21NO3
• 平均质量: 215.28934
• 单一同位素质量: 215.15214354
• SMILES: N1(C[C@@H](CCC1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OC[C@@H]1CCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H21NO3/c1-11(2,3)15-10(14)12-6-4-5-9(7-12)8-13/h9,13H,4-8H2,1-3H3/t9-/m1/s1
• InChIKey: OJCLHERKFHHUTB-SECBINFHSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
• IUPAC传统名: tert-butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate
• 别名: (R)-(-)-1-Boc-3-(羟甲基)哌啶; (R)-1-Boc-3-(Hydroxymethyl)piperidine; tert-Butyl (3R)-3-(hydroxymethyl)piperidine-1-carboxylate; (3R)-1-(tert-Butoxycarbonyl)-3-(hydroxymethyl)piperidine; (3R)-3-(Hydroxymethyl)piperidine, N-BOC protected; N-Boc-3-Piperidinemethanol; (R)-N-Boc-3-Piperidinemethanol; (R)-(-)-1-Boc-3-(hydroxymethyl)piperidine

登记号

• CAS号: 116574-71-1; 140695-85-8
• MDL号: MFCD03094733; MFCD02683202
• PubChem SID: 162033849
• PubChem CID: 1514447

理论计算性质

• Acid pKa: 15.43051
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.91053164
• LogD (pH = 7.4): 0.91053164
• Log P: 0.91053164
• 摩尔折射率: 58.132 cm^3
• 极化性: 22.806097 Å^3
• 极化表面积: 49.77 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: 91-94°C; 91-94°C
• 比旋光度: -20 (c=2 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)
• 危险公开号: 36/37/38
• 安全公开号: 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305+P351+P338-P302+P352-P321-P405-P501A

产品相关信息

• 纯度: 95+%; 97%