2-[(2-hydroxyethyl)(methyl)amino]ethan-1-ol

• ChemBase编号: 108047
• 分子式: C5H13NO2
• 平均质量: 119.16222
• 单一同位素质量: 119.09462866
• SMILES: CN(CCO)CCO
• Canonical SMILES: OCCN(CCO)C
• InChI: InChI=1S/C5H13NO2/c1-6(2-4-7)3-5-8/h7-8H,2-5H2,1H3
• InChIKey: CRVGTESFCCXCTH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-[(2-hydroxyethyl)(methyl)amino]ethan-1-ol
• IUPAC传统名: N-methyldiethanolamine
• 别名: N,N-双(2-羟乙基)甲胺; 甲氨基二乙醇; N-甲基二乙醇胺; 2-Hydroxy-1-[(2-hydroxyethyl)methylamino]-ethyl; Bis(hydroxyethyl)methylamine; N-METHYLDIETHANOLAMINE; Bis(2-hydroxyethyl)methylamine; Methyl diethanolamine; MDEA; 2,2′-Methyliminodiethanol; N,N-Bis(2-hydroxyethyl)methylamine; N-Methyldiethanolamine; 2,2'-Methyliminodiethanol

登记号

• CAS号: 105-59-9; 591248-66-7
• EC号: 203-312-7
• MDL号: MFCD00002848
• Beilstein号: 1734441
• PubChem SID: 24870762; 162093732; 24849693; 24884776
• PubChem CID: 7767
• Chemspider ID: 7479
• 医学主题词(MeSH): N-methyldiethanolamine
• 维基百科标题: Methyl_diethanolamine

理论计算性质

• Acid pKa: 15.292618
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): -4.211487
• LogD (pH = 7.4): -2.5045085
• Log P: -1.1900345
• 摩尔折射率: 32.5727 cm^3
• 极化性: 12.719586 Å^3
• 极化表面积: 43.7 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: Chloroform; Dichloromethane; Ethyl Acetate; Methanol; Miscible in water
• 外观: Colorless liquid; Colorless Oil
• 熔点: -21.00°C (252.15K); -21°C
• 沸点: 243°C; 246-248 °C(lit.); 247.05°C (520.2K)
• 闪点: 127 °C; 127°C(260°F); 260.6 °F
• 自燃点: 410 °C; 770 °F
• 密度: 1.038 g mL^-1; 1.038 g/mL at 25 °C(lit.); 1.040
• 折射率: 1.4690; 1.4694; n20/D 1.469; n20/D 1.469(lit.)
• 蒸汽压: 0.01 mmHg ( 20 °C); 1 Pa (at 20 °C)
• 蒸汽密度: 4 (vs air)
• 粘度: 101 mPa s (at 20°C)
• 气味: Ammoniacal

安全信息

• RTECS编号: KL7525000
• 欧盟危险性物质标志: 刺激性(Irritant) (Xi)
• 德国WGK号: 1
• 危险公开号: 36; R:36; r36
• 安全公开号: 2-24; 24; S:24; s2, s24
• TSCA收录: 是
• 欧盟危险品索引: 603-079-00-5
• GHS危险品标识: GHS exclamation mark; GHS07
• GHS警示词: WARNING; Warning
• NFPA704:
  

  1

  1

  0
• 半数致死量: 1.945 g kg^-1 (oral, rat)
• 爆炸极限: ~56 %, 23 °F; ~8.8 %; 1.4-8.8%; 99 %, 55 °F
• GHS危险声明: 319; H319
• GHS警示性声明: 305+351+338; P280-P264-P305+P351+P338-P337+P313; P305 + P351 + P338
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter

药理学性质

• 给药途径: Oral

产品相关信息

• 纯度: ≥98.0% (GC); ≥98.5% (GC); ≥99%; 98+%; 99%
• 级别: purum
• 杂质: ≤0.5% water (Karl Fischer)
• 线性分子式: CH3N(CH2CH2OH)2

详细说明

MP Biomedicals - 05205872

MP Biomedicals Rare Chemical collection

Sigma Aldrich - 471828

包装
18 L in steel drum
25, 250 mL in glass bottle
2 L in glass bottle

参考文献

• Reagent for protection of boronic acids as N-methyl-O,O-diethanolamine esters (cf Diethanolamine, A13389). The resulting derivatives have been converted to fluoroaromatics using cesium fluoroxysulfate: Synlett, 761 (1990); Tetrahedron, 48, 8073 (1992).
• The boronic esters are also stable in the presence of organometallic (e.g. lithium derivatives): J. Org. Chem., 54, 4734 (1989).