1-methylpyrrolidine

• ChemBase编号: 104351
• 分子式: C5H11N
• 平均质量: 85.14754
• 单一同位素质量: 85.08914936
• SMILES: CN1CCCC1
• Canonical SMILES: CN1CCCC1
• InChI: InChI=1S/C5H11N/c1-6-4-2-3-5-6/h2-5H2,1H3
• InChIKey: AVFZOVWCLRSYKC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-methylpyrrolidine
• IUPAC传统名: 1-methyl-pyrrolidine
• 别名: N-甲基吡咯烷; 1-甲基吡咯烷; N-Methylpyrrolidine; N-Methylpyrrolidine; NSC 65579; 1-Methylpyrrolidine; N-Methyltetrahydropyrrole; 1-METHYLPYRROLIDINE

登记号

• CAS号: 120-94-5
• EC号: 204-438-5
• MDL号: MFCD00003173
• Beilstein号: 102445
• PubChem SID: 162091796; 24885883; 24897203
• PubChem CID: 8454

理论计算性质

• 质子受体: 1
• 质子供体: 0
• LogD (pH = 5.5): -2.8704295
• LogD (pH = 7.4): -2.0216439
• Log P: 0.59596694
• 摩尔折射率: 27.5291 cm^3
• 极化性: 10.75224 Å^3
• 极化表面积: 3.24 Å^2
• 可自由旋转的化学键: 0
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Methanol
• 外观: Colourless Oil
• 熔点: -90 °C (-130 °F); -90°C
• 沸点: 76-80 °C(lit.); 80.5 °C (177 °F); 80-81 °C(lit.); 80-81°C
• 闪点: 1.4 °F; -17 °C; -18°C(0°F); -21°C
• 密度: 0.799; 0.800 g/mL at 20 °C(lit.); 0.819 at 20 °C (water = 1); 0.819 g/mL at 25 °C(lit.)
• 折射率: 1.4247; n20/D 1.425
• 蒸汽密度: 2.9 (air = 1)

安全信息

• 保存条件: 2-8°C; Refrigerator
• RTECS编号: UY1420500
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 易燃性(Flammable) (F); 环境危害性(Nature polluting) (N); X
• 联合国危险货物编号: 2924; UN3286
• 德国WGK号: 3
• 联合国危险货物等级: 3; 8
• 联合国危险货物包装类别(PG): 2; II
• 澳大利亚Hazchem: 3WE
• 危险公开号: 11-20/22-34-51/53; 11-22-34; R:11-34
• 安全公开号: 16-26-36/37/39-45; 16-26-36/37/39-45-61; S:16-26-27/28-36/37/39-46-64
• 欧盟危险货物分类: FC
• 欧盟危险识别号(EUHIN): 8A
• 美国ERG指导号: 132
• TSCA收录: 是
• GHS危险品标识: GHS02; GHS05; GHS06; GHS07; GHS09
• GHS警示词: Danger
• GHS危险声明: H225-H301-H331-H314-H318-H411-H401; H225-H302-H314
• GHS警示性声明: P210-P280-P305 + P351 + P338-P310; P210-P301+P310-P303+P361+P353-P305+P351+P338-P405-P501A
• 个人保护装置: Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 2924 3/PG 2

产品相关信息

• 纯度: ≥98.0% (GC); 97%; 98%
• Empirical Formula (Hill Notation): C5H11N

详细说明

MP Biomedicals - 02155651

Purity: 97% 1 ml = approx. 0.82 g

Sigma Aldrich - M79204

包装
5, 100, 500 mL in glass bottle

Toronto Research Chemicals - M326210

A methylated pyrollidine which is an essential part of the structure of Cefipime (C242750) often analyzed via ion chromatography. A cigarette smoke constitutent.

参考文献

• Prasanna, S.J. et al.: J. Chrom. Sci., 48, 830 (2010)
• Adam, T. et al.: Anal. Chim. Acta, 657, 36 (2010)