2-(dimethylamino)acetic acid

• ChemBase编号: 1846
• 分子式: C4H9NO2
• 平均质量: 103.11976
• 单一同位素质量: 103.06332853
• SMILES: CN(C)CC(=O)O
• Canonical SMILES: CN(CC(=O)O)C
• InChI: InChI=1S/C4H9NO2/c1-5(2)3-4(6)7/h3H2,1-2H3,(H,6,7)
• InChIKey: FFDGPVCHZBVARC-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(dimethylamino)acetic acid
• IUPAC传统名: dimethylglycine
• 别名: N,N-二甲基甘氨酸; Dimethylaminoacetic acid; 2-(dimethylamino)acetic acid; (Dimethylamino)acetic acid; N,N-Dimethylglycine; N,N-Dimethylglycine; Dimethylglycine; (Dimethylamino)acetic acid; N,N-Dimethylaminoacetic acid; N,N-DIMETHYLGLYCINE

登记号

• CAS号: 1118-68-9
• EC号: 214-267-8
• MDL号: MFCD00004283
• Beilstein号: 1700261
• 默克索引号: 143244
• PubChem SID: 24865204; 24893366; 46507083; 160965301
• PubChem CID: 673
• CHEBI ID: 17724
• Chemspider ID: 653
• DrugBank ID: DB02083
• Gmelin ID: 82215
• KEGG ID: C01026
• 医学主题词(MeSH): dimethylglycine
• 维基百科标题: Dimethylglycine

理论计算性质

JChem

• Acid pKa: 1.8808128
• 质子受体: 3
• 质子供体: 1
• LogD (pH = 5.5): -3.060791
• LogD (pH = 7.4): -3.0625443
• Log P: -3.0607824
• 摩尔折射率: 26.0727 cm^3
• 极化性: 10.177998 Å^3
• 极化表面积: 40.54 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: true

ALOGPS 2.1

• Log P: -1.7
• LOG S: 0.96
• 溶解度: 9.39e+02 g/l

分子性质

理化性质

• 外观: White crystals
• 熔点: 178 - 182°C; 178 - 182°C; 178-182 °C; 178-182 °C(lit.); 179-183°C
• 沸点: 175.2°C
• 密度: 1.069 g/mL
• 疏水性(logP): -2.368; -2.91 [TSAI,RS ET AL. (1991)]
• 气味: Odourless

安全信息

• 保存条件: Room Temperature (15-30°C), Desiccate
• 保存注意事项: Hygroscopic; IRRITANT
• RTECS编号: MB9865000
• 欧盟危险性物质标志: 有害性(Harmful) (Xn)
• 德国WGK号: 3
• 危险公开号: 22; R:22
• 安全公开号: S:36/37/39
• TSCA收录: false; 是
• GHS危险品标识: GHS exclamation mark; GHS07
• GHS警示词: WARNING; Warning
• GHS危险声明: 302; H302
• GHS警示性声明: P264-P270-P301+P312-P330-P501A
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

产品相关信息

• 纯度: ≥99%; ≥99.0% (NT); 95%; 98%; 98+%; 99%
• 级别: puriss.
• 线性分子式: (CH3)2NCH2COOH

详细说明

MP Biomedicals - 02157819

Free Base
Purity: 99%

DrugBank - DB02083

• Drug Groups: experimental
• External Links: Wikipedia

Sigma Aldrich - D1156

包装
10 mg in autosmp vl
5, 10, 25 g in poly bottle

参考文献

• Additive which promotes the Heck coupling reaction of unactivated aryl chlorides with alkenes, catalyzed by Pd(II) in the presence of Tetraphenylphosphonium chloride, A10575: Angew. Chem. Int. Ed., 37, 481 (1998). The combination with Bis(benzonitrile)dichloropalladum constitutes a highly active phosphine-free catalyst system for Heck reactions of aryl bromides: Tetrahedron Lett., 39, 8449 (1998); see also: Tetrahedron Lett., 39, 8449 (1998). Promotes the copper(I)-catalyzed Ullmann-type coupling of aryl bromides and iodides with amines: Org. Lett., 5, 2453 (2003), and phenols: Org. Lett., 5, 3799 (2003), to give substituted anilines and diaryl ethers, respectively. Aryl iodides can also be coupled with aliphatic alcohols to give aryl alkyl ethers: Synlett, 243 (2007). In combinatiion with CuI, vinyl halides with phenols give aryl vinyl ethers: Synlett, 1767 (2005).