tert-butyl 4-oxoazepane-1-carboxylate

• ChemBase编号: 29840
• 分子式: C11H19NO3
• 平均质量: 213.27346
• 单一同位素质量: 213.13649347
• SMILES: C1CN(CCC(=O)C1)C(=O)OC(C)(C)C
• Canonical SMILES: O=C1CCCN(CC1)C(=O)OC(C)(C)C
• InChI: InChI=1S/C11H19NO3/c1-11(2,3)15-10(14)12-7-4-5-9(13)6-8-12/h4-8H2,1-3H3
• InChIKey: PMLBUVZPRKXMOX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tert-butyl 4-oxoazepane-1-carboxylate
• IUPAC传统名: tert-butyl 4-oxoazepane-1-carboxylate
• 别名: 1-Boc-高哌嗪-4-酮; 六氢-4-氧代-1H-氮杂卓-1-羧酸叔丁酯; N-Boc-六氢-1H-氮杂卓-4-酮; tert-Butyl 4-oxoazepane-1-carboxylate; tert-Butyl 4-oxoazepane-1-carboxylate; 1-(tert-Butoxycarbonyl)-4-oxoazepane; Azepan-4-one, N-BOC protected; 1-Boc-homopiperazin-4-one; tert-Butyl hexahydro-4-oxo-1H-azepine-1-carboxylate; N-Boc-hexahydro-1H-azepin-4-one; Hexahydro-4-oxo-1H-Azepine-1-carboxylic Acid 1,1-Dimethylethyl Ester; 1,1-Dimethylethyl 4-Oxohexahydro-1H-azepine-1-carboxylate; 1-(tert-Butoxycarbonyl)hexahydroazepin-4-one; N-Boc Azepan-4-one; N-BOC-HEXAHYDRO-1H-AZEPIN-4-ONE

登记号

• CAS号: 188975-88-4
• MDL号: MFCD03788435
• PubChem SID: 24845085; 160993147
• PubChem CID: 1512679

理论计算性质

• Acid pKa: 18.97781
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.3619391
• LogD (pH = 7.4): 1.3619391
• Log P: 1.3619391
• 摩尔折射率: 56.9189 cm^3
• 极化性: 22.264418 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

• 溶解度: Chloroform; Dichloromethane; Ethanol; Ethyl Ether
• 外观: Yellow Oil
• 沸点: 90-100°C/0.5mmHg
• 折射率: n20/D 1.467
• 分配系数: 1.057

安全信息

• 保存注意事项: IRRITANT; Irritant/Harmful/Keep Cold/Store under Argon/Air Sensitive
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38
• 安全公开号: 26
• TSCA收录: false
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H302-H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (HPLC); 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C11H19NO3

参考文献

• Le Bourdonnec, B., et al.: Bioorg. Med. Chem. Lett., 18, 336 (2008)