benzyl 3-oxopyrrolidine-1-carboxylate

• ChemBase编号: 63297
• 分子式: C12H13NO3
• 平均质量: 219.23652
• 单一同位素质量: 219.08954328
• SMILES: N1(CCC(=O)C1)C(=O)OCc1ccccc1
• Canonical SMILES: O=C1CCN(C1)C(=O)OCc1ccccc1
• InChI: InChI=1S/C12H13NO3/c14-11-6-7-13(8-11)12(15)16-9-10-4-2-1-3-5-10/h1-5H,6-9H2
• InChIKey: LMHWEUQNJRXMCD-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: benzyl 3-oxopyrrolidine-1-carboxylate
• IUPAC传统名: benzyl 3-oxopyrrolidine-1-carboxylate
• 别名: 1-Cbz-3-吡咯烷酮; 3-氧代-1-吡咯烷羧酸，苯基甲基酯; 3-氧代吡咯烷-1-羧酸苄酯; N-苄氧羰基-3-吡咯烷酮; N-Cbz-3-吡咯烷酮; 1-Cbz-3-pyrrolidinone; Benzyl 3-oxopyrrolidine-1-carboxylate; 1-Benzyloxycarbonyl-3-pyrrolidinone; Benzyl 3-oxopyrrolidine-1-carboxylate; 1-[(Benzyloxy)carbonyl]-3-oxopyrrolidine; Pyrrolidin-3-one, N-CBZ protected; 1-Z-3-Pyrrolidinone; 1-Benzyloxycarbonyl-3-pyrrolidinone; 3-Oxo-pyrrolidine-1-carboxylic acid benzyl ester; 3-Oxopyrrolidine-1-carboxylic acid benzyl ester; N-Benzyloxycarbonyl-3-pyrrolidinone; 1-Z-3-Pyrrolidinone; 1-Carbobenzyloxy-3-pyrrolidinone; 1-Cbz-3-pyrrolidinone; 3-Oxo-1-pyrrolidinecarboxylic acid, phenylmethyl ester

登记号

• CAS号: 130312-02-6
• EC号: 200-838-9
• MDL号: MFCD03001711
• PubChem SID: 162029036; 24884510
• PubChem CID: 561203

理论计算性质

• Acid pKa: 18.092588
• 质子受体: 2
• 质子供体: 0
• LogD (pH = 5.5): 1.5067786
• LogD (pH = 7.4): 1.5067786
• Log P: 1.5067786
• 摩尔折射率: 58.2715 cm^3
• 极化性: 22.634409 Å^3
• 极化表面积: 46.61 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

• 沸点: 110°C
• 闪点: >110 °C; >110°C; >230 °F
• 密度: 1.1897 g/mL at 25 °C; 1.897
• 折射率: 1.5410; n20/D 1.5410

安全信息

• 保存注意事项: Harmful/Irritant; IRRITANT
• 欧盟危险性物质标志: X; 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22-36/37/38; 40
• 安全公开号: 23-24/25-36/37; 26-36/37-60
• TSCA收录: false; 否
• GHS危险品标识: GHS06; GHS08
• GHS警示词: Warning
• GHS危险声明: H301-H315-H319-H335; H351
• GHS警示性声明: P261-P301+P310-P305+P351+P338-P302+P352-P405-P501; P281

产品相关信息

• 纯度: >95%; 95%; 96%; 98%
• 杂质: (4% DCM); 4% DCM detected in first lot
• Empirical Formula (Hill Notation): C12H13NO3

详细说明

Sigma Aldrich - 661201

包装
1, 5 g in glass bottle