2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide

• ChemBase编号: 149155
• 分子式: C9H16N2O
• 平均质量: 168.23614
• 单一同位素质量: 168.12626314
• SMILES: CC1(C=C(C(N1)(C)C)C(=O)N)C
• Canonical SMILES: NC(=O)C1=CC(NC1(C)C)(C)C
• InChI: InChI=1S/C9H16N2O/c1-8(2)5-6(7(10)12)9(3,4)11-8/h5,11H,1-4H3,(H2,10,12)
• InChIKey: ACFYUJLIWIDSFM-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2,2,5,5-tetramethyl-2,5-dihydro-1H-pyrrole-3-carboxamide
• IUPAC传统名: 2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide
• 别名: 2,2,5,5-四甲基-3-吡咯啉-3-甲酰胺; 2,2,5,5-Tetramethyl-3-pyrroline-3-carboxamide; 2,2,5,5-Tetramethyl-3-pyrroline-3-carboxamide; 3-Carbamoyl-2,2,5,5-tetramethyl-3-pyrroline; 3-Aminocarbonyl-2,2,5,5-tetramethyl-3-pyrroline; 2,5-Dihydro-2,2,5,5-tetramethyl-1H-pyrrole-3-carboxamide

登记号

• CAS号: 19805-75-5
• EC号: 243-331-8
• MDL号: MFCD00041846
• PubChem SID: 24864475; 162243323
• PubChem CID: 88255

理论计算性质

• Acid pKa: 16.683313
• 质子受体: 2
• 质子供体: 2
• LogD (pH = 5.5): -3.041175
• LogD (pH = 7.4): -2.465275
• Log P: 0.1852269
• 摩尔折射率: 48.9784 cm^3
• 极化性: 19.069967 Å^3
• 极化表面积: 55.12 Å^2
• 可自由旋转的化学键: 1
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Acetone; Chloroform; Dichloromethane; Ethyl Acetate; Methanol
• 外观: Off-White to Light Orange Solid
• 熔点: 175-180°C; 179-183°C; 180-182 °C(lit.)

安全信息

• 保存条件: -20°C Freezer
• 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; 26-37
• TSCA收录: 是
• 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: 99%
• Empirical Formula (Hill Notation): C9H16N2O

详细说明

Sigma Aldrich - 392650

包装
1, 5 g in glass bottle

Toronto Research Chemicals - T304750

A useful synthetic intermediate.