tert-butyl 3-hydroxy-1,2,3,6-tetrahydropyridine-1-carboxylate

• ChemBase编号: 77697
• 分子式: C10H17NO3
• 平均质量: 199.24688
• 单一同位素质量: 199.12084341
• SMILES: N1(C(=O)OC(C)(C)C)CC=CC(C1)O
• Canonical SMILES: OC1C=CCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H17NO3/c1-10(2,3)14-9(13)11-6-4-5-8(12)7-11/h4-5,8,12H,6-7H2,1-3H3
• InChIKey: NICJOYHYEDFTIX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-hydroxy-1,2,3,6-tetrahydropyridine-1-carboxylate
• IUPAC传统名: tert-butyl 3-hydroxy-3,6-dihydro-2H-pyridine-1-carboxylate
• 别名: 1-Boc-3-羟基-1,2,3,6-四氢吡啶; tert-Butyl 3,6-dihydro-3-hydroxypyridine-1(2H)-carboxylate; 3-Hydroxy-1,2,3,6-tetrahydropyridine, N-BOC protected; tert-Butyl 5-hydroxy-5,6-dihydropyridine-1(2H)-carboxylate; 1-Boc-3-hydroxy-1,2,3,6-tetrahydropyridine

登记号

• CAS号: 224779-27-5
• MDL号: MFCD04972246
• PubChem SID: 162042569
• PubChem CID: 17750131

理论计算性质

• Acid pKa: 14.498385
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.8156704
• LogD (pH = 7.4): 0.8156703
• Log P: 0.8156704
• 摩尔折射率: 54.0006 cm^3
• 极化性: 20.72616 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

安全信息

• 保存注意事项: 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: 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: 97%