2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}acetic acid

• ChemBase编号: 39472
• 分子式: C11H20N2O4
• 平均质量: 244.2875
• 单一同位素质量: 244.14230713
• SMILES: C1CN(CCN1C(=O)OC(C)(C)C)CC(=O)O
• Canonical SMILES: O=C(N1CCN(CC1)CC(=O)O)OC(C)(C)C
• InChI: InChI=1S/C11H20N2O4/c1-11(2,3)17-10(16)13-6-4-12(5-7-13)8-9(14)15/h4-8H2,1-3H3,(H,14,15)
• InChIKey: WZBHMXRBXXCEDD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{4-[(tert-butoxy)carbonyl]piperazin-1-yl}acetic acid
• IUPAC传统名: [4-(tert-butoxycarbonyl)piperazin-1-yl]acetic acid
• 别名: Boc-(4-carboxymethyl)piperazine; tert-Butyl 4-(carboxymethyl)piperazine-1-carboxylate; [1-(tert-Butoxycarbonyl)piperazin-4-yl]acetic acid; 4-Boc-1-Piperazineacetic acid; 2-(4-Boc-piperazino)acetic acid; 2-(4-Boc-1-piperazinyl)acetic acid; [4-(tert-butoxycarbonyl)piperazin-1-yl]acetic acid

登记号

• CAS号: 156478-71-6
• MDL号: MFCD02682402
• PubChem SID: 161002779
• PubChem CID: 2735642

理论计算性质

• Acid pKa: 1.0374135
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): -2.2803698
• LogD (pH = 7.4): -2.500357
• Log P: -2.2767432
• 摩尔折射率: 61.8232 cm^3
• 极化性: 24.284832 Å^3
• 极化表面积: 70.08 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 186.5-189.5°C

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 德国WGK号: 3
• TSCA收录: false

产品相关信息

• 纯度: ≥96.0% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H20N2O4