tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate

• ChemBase编号: 68012
• 分子式: C10H20N2O3
• 平均质量: 216.2774
• 单一同位素质量: 216.14739251
• SMILES: N1(CC(NCC1)CO)C(=O)OC(C)(C)C
• Canonical SMILES: OCC1NCCN(C1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C10H20N2O3/c1-10(2,3)15-9(14)12-5-4-11-8(6-12)7-13/h8,11,13H,4-7H2,1-3H3
• InChIKey: NSILYQWHARROMG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate
• IUPAC传统名: tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate
• 别名: 1-Boc-(3-Hydroxymethyl)piperazine; tert-Butyl 3-(hydroxymethyl)piperazine-1-carboxylate; 1-(tert-Butoxycarbonyl)-3-(hydroxymethyl)piperazine; 3-(Hydroxymethyl)piperazine, N1-BOC protected; 3-Hydroxymethyl-piperazine-1-carboxylic acid tert-butyl ester; tert-butyl 3-(hydroxymethyl)piperazine-1-carboxylate

登记号

• CAS号: 301673-16-5
• MDL号: MFCD04115304
• PubChem SID: 162033744
• PubChem CID: 22386508

理论计算性质

• Acid pKa: 15.078465
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.8545258
• LogD (pH = 7.4): -0.32372928
• Log P: -0.075948715
• 摩尔折射率: 56.4064 cm^3
• 极化性: 22.50289 Å^3
• 极化表面积: 61.8 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

• 疏水性(logP): 0.881

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+%; 97%