tert-butyl 3-oxoazetidine-1-carboxylate

• ChemBase编号: 22291
• 分子式: C8H13NO3
• 平均质量: 171.19372
• 单一同位素质量: 171.08954328
• SMILES: N1(CC(=O)C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C(N1CC(=O)C1)OC(C)(C)C
• InChI: InChI=1S/C8H13NO3/c1-8(2,3)12-7(11)9-4-6(10)5-9/h4-5H2,1-3H3
• InChIKey: VMKIXWAFFVLJCK-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 3-oxoazetidine-1-carboxylate
• IUPAC传统名: tert-butyl 3-oxoazetidine-1-carboxylate
• 别名: 3-氧代氮杂环丁烷-1-羧酸叔丁酯; 1-Boc-3-氮杂环丁酮; tert-butyl 3-oxoazetidine-1-carboxylate; 3-Oxo-1-azetidinecarboxylic Acid 1,1-Dimethylethyl Ester; 1-Boc-3-oxo-azetidine; 1-tert-Butoxycarbonyl-3-azetidinone; 3-Oxoazetidine-1-carboxylic Acid tert-Butyl Ester; 1-BOC-3-Azetidinone; tert-Butyl-3-oxoazetidine-1-carboxylate; 1-Boc-3-azetidinone; tert-Butyl 3-oxoazetidine-1-carboxylate; 3-Oxoazetidine, N-BOC protected; Azetidin-3-one, N-BOC protected 95%

登记号

• CAS号: 398489-26-4
• MDL号: MFCD01861741
• PubChem SID: 160985598
• PubChem CID: 1519404

理论计算性质

• Acid pKa: 17.637314
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 0.59925246
• LogD (pH = 7.4): 0.59925246
• Log P: 0.59925246
• 摩尔折射率: 42.7651 cm^3
• 极化性: 16.777683 Å^3
• 极化表面积: 46.61 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

分子性质

理化性质

• 熔点: 47-51 °C; 47-52°C; 49 - 52°C; 49-52°C; 49-52°C
• 闪点: 101 °C; 213.8 °F
• 疏水性(logP): 1.08

安全信息

• 保存注意事项: Air Sensitive; Harmful/Irritant/Corrosive/Stench/Moisture Sensitive/Air Sensitive/Keep Cold/Store under Argon; IRRITANT
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-37/38-41
• 安全公开号: 26-39
• TSCA收录: false; 否
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger
• GHS危险声明: H302-H315-H318-H335
• GHS警示性声明: P261-P280-P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

产品相关信息

• 纯度: 95%; 97%; 98%
• Empirical Formula (Hill Notation): C8H13NO3

详细说明

Sigma Aldrich - 696315

包装
1 g in glass bottle

Toronto Research Chemicals - B624560

Used for the preparation of antibacterial aminoglycoside analogs.

参考文献

• Wright, J., et al.: J. Antibiotics, 29, 714 (1976)
• Chanal, C., et al.: Antimicrob. Agents Chemother., 32, 1660 (!988),