2-{[(tert-butoxy)carbonyl]amino}acetic acid

• ChemBase编号: 69796
• 分子式: C7H13NO4
• 平均质量: 175.18242
• 单一同位素质量: 175.0844579
• SMILES: C(=O)(CNC(=O)OC(C)(C)C)O
• Canonical SMILES: O=C(OC(C)(C)C)NCC(=O)O
• InChI: InChI=1S/C7H13NO4/c1-7(2,3)12-6(11)8-4-5(9)10/h4H2,1-3H3,(H,8,11)(H,9,10)
• InChIKey: VRPJIFMKZZEXLR-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[(tert-butoxy)carbonyl]amino}acetic acid
• IUPAC传统名: [(tert-butoxycarbonyl)amino]acetic acid
• 别名: N-Boc-甘氨酸; N-(叔丁氧羰基)甘氨酸; BOC-甘氨酸; Boc-Gly-OH; N-[(1,1-Dimethylethoxy)carbonyl]glycine; N-carboxyglycine N-tert-Butyl Ester; (tert-Butoxycarbonyl)aminoacetic Acid; 2-(tert-Butoxycarbonylamino)acetic Acid; N-BOC-glycine; N-[(tert-Butyloxy)carbonyl]glycine; N-[[(1,1-Dimethylethyl)oxy]carbonyl]glycine; N-t-Butyloxycarbonylglycine; NSC 127669; Nα-tert-Butyloxycarbonylglycine; N-Boc-glycine; N-Boc-glycine; N-(tert-Butoxycarbonyl)glycine; Boc-Gly-OH; N-t-BOC-GLYCINE; Boc-Glycine; Boc-glycine; Boc-Gly-OH; [(tert-butoxycarbonyl)amino]acetic acid; 2-((tert-Butoxycarbonyl)amino)acetic acid

登记号

• CAS号: 4530-20-5
• EC号: 224-864-5
• MDL号: MFCD00002690
• Beilstein号: 1101514
• PubChem SID: 24849413; 162035521; 24848162
• PubChem CID: 78288

理论计算性质

• Acid pKa: 3.9416509
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -1.2209544
• LogD (pH = 7.4): -2.8469536
• Log P: 0.34462184
• 摩尔折射率: 40.8764 cm^3
• 极化性: 16.180851 Å^3
• 极化表面积: 75.63 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

• 溶解度: Chloroform
• 外观: White To Off-White Powder
• 熔点: 86-89 °C; 86-89 °C(lit.); 87-88°C; 87-90°C; 88-92°C (dec); 89 - 91°C
• 疏水性(logP): 0.863

安全信息

• 保存条件: Room Temperature (15-30°C)
• 保存注意事项: IRRITANT
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 2811
• 德国WGK号: 3
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 22-41; 41
• 安全公开号: 26-36/37/39; 26-37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H318; H318-H303
• GHS警示性声明: P280-P301 + P310-P305 + P351 + P338; P280-P305+P351+P338-P310-P312
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves
• RID/ADR: UN 2811 6.1/PG 3

产品相关信息

• 纯度: ≥99.0% (T); 95%; 95+%; 98%; 98+%
• 燃烧残渣: ≤0.05%
• 线性分子式: (CH3)3COCONHCH2COOH

详细说明

Sigma Aldrich - 15420

包装
5, 25, 100 g in glass bottle

Sigma Aldrich - 134538

包装
10 g in glass bottle

Toronto Research Chemicals - B656125

Used in the composition of drugs containing Ketoprofen, and Sodium hyaluronate as antiinflammatory agents.

参考文献

• Bajusz, S., et al.: J. Med. Chem., 33, 1729 (1990)
• Dahlgren, A., et al.: Bioorg. Med. Chem., 10, 1829 (1990)