methyl (2S)-5-oxopyrrolidine-2-carboxylate

• ChemBase编号: 67657
• 分子式: C6H9NO3
• 平均质量: 143.14056
• 单一同位素质量: 143.05824315
• SMILES: N1[C@@H](CCC1=O)C(=O)OC
• Canonical SMILES: COC(=O)[C@@H]1CCC(=O)N1
• InChI: InChI=1S/C6H9NO3/c1-10-6(9)4-2-3-5(8)7-4/h4H,2-3H2,1H3,(H,7,8)/t4-/m0/s1
• InChIKey: HQGPKMSGXAUKHT-BYPYZUCNSA-N

名称和登记号

名称

• IUPAC标准名: methyl (2S)-5-oxopyrrolidine-2-carboxylate
• IUPAC传统名: methyl (2S)-5-oxopyrrolidine-2-carboxylate
• 别名: L-焦谷氨酸甲酯; (S)-(+)-2-吡咯烷酮-5-羧酸甲酯; (S)-Methyl 5-oxopyrrolidine-2-carboxylate; 5-Oxo-L-proline Methyl Ester; L-Pyroglutamic Acid Methyl Ester; (S)-5-(Methoxycarbonyl)-2-pyrrolidinone; L-5-Oxoproline Methyl Ester; Methyl (S)-2-Oxopyrrolidine-5-carboxylate; Methyl Pyroglutamate; Methyl (S)-Pyroglutamate; Methyl (S)-(+)-2-pyrrolidone-5-carboxylate; Methyl L-pyroglutamate; Methyl L-pyroglutamate; Methyl (S)-(+)-2-pyrrolidone-5-carboxylate

登记号

• CAS号: 4931-66-2
• EC号: 225-567-3
• MDL号: MFCD00080931
• PubChem SID: 24870058; 162033392
• PubChem CID: 78646

理论计算性质

• Acid pKa: 10.9671
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): -0.743777
• LogD (pH = 7.4): -0.7438799
• Log P: -0.74377567
• 摩尔折射率: 32.8569 cm^3
• 极化性: 13.1389475 Å^3
• 极化表面积: 55.4 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: Dichloromethane; Ethyl Acetate; Methanol
• 外观: Brown Oil; Oil
• 沸点: 90 °C/0.3 mmHg(lit.)
• 闪点: 113 °C; 235.4 °F
• 密度: 1.226 g/mL at 25 °C(lit.)
• 折射率: n20/D 1.486(lit.)
• 比旋光度: [α]20/D +10.5°, c = 1 in ethanol

安全信息

• 保存注意事项: 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: 26-36
• TSCA收录: false
• 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
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

产品相关信息

• 纯度: 95+%; 97%
• Empirical Formula (Hill Notation): C6H9NO3

详细说明

Sigma Aldrich - 463396

包装
5 g in glass bottle