benzyl 3-oxopiperazine-1-carboxylate

• ChemBase编号: 40176
• 分子式: C12H14N2O3
• 平均质量: 234.25116
• 单一同位素质量: 234.10044232
• SMILES: N1(C(=O)OCc2ccccc2)CC(=O)NCC1
• Canonical SMILES: O=C1NCCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H14N2O3/c15-11-8-14(7-6-13-11)12(16)17-9-10-4-2-1-3-5-10/h1-5H,6-9H2,(H,13,15)
• InChIKey: BAHFPJFBMJTOPU-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-oxopiperazine-1-carboxylate
• IUPAC传统名: benzyl 3-oxopiperazine-1-carboxylate
• 别名: 4-苄氧羰基-2-哌嗪酮; 3-氧代哌嗪-1-羧酸苄酯; 4-苄氧羰基-2-哌嗪酮; 1-Z-3-氧代哌嗪; Benzyl 3-oxotetrahydro-1(2H)-pyrazinecarboxylate; benzyl 3-oxopiperazine-1-carboxylate; 1-Z-3-oxopiperazine; 4-Benzyloxycarbonyl-2-piperazinone; 4-Benzyloxycarbonylpiperazin-2-one; 3-Oxopiperazine-1-carboxylic acid benzyl ester; 4-Benzyloxycarbonyl-2-piperazinone; 1-Z-3-oxopiperazine; Benzyl 3-oxopiperazine-1-carboxylate; 4-[(Benzyloxy)carbonyl]piperazin-2-one; Piperazin-2-one, N4-CBZ protected

登记号

• CAS号: 78818-15-2
• MDL号: MFCD00173924
• PubChem SID: 162044939; 24884930
• PubChem CID: 736777

理论计算性质

• Acid pKa: 13.984802
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 0.48401988
• LogD (pH = 7.4): 0.4840198
• Log P: 0.48401988
• 摩尔折射率: 61.33 cm^3
• 极化性: 23.785612 Å^3
• 极化表面积: 58.64 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

• 熔点: 107 - 110 °C; 107-110°C; 118-122 °C; 118-122°C; 120-122°C; 138 - 140°C
• 疏水性(logP): 2.001

安全信息

• 保存注意事项: IRRITANT; Irritant
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 3
• 危险公开号: 36/37/38
• 安全公开号: 26; 26-37
• TSCA收录: false; 否
• GHS危险品标识: GHS07
• GHS警示词: Warning
• GHS危险声明: H315-H319-H335
• GHS警示性声明: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves

产品相关信息

• 纯度: >95%; >97%; 95%; 97%
• Empirical Formula (Hill Notation): C12H14N2O3

详细说明

Sigma Aldrich - 667641

包装
1, 5 g in glass bottle