[2-amino(2H4)ethoxy]phosphonic acid

• ChemBase编号: 136332
• 分子式: C2H8NO4P
• 平均质量: 141.062981
• 单一同位素质量: 141.01909437
• SMILES: C(COP(=O)(O)O)N
• Canonical SMILES: NCCOP(=O)(O)O
• InChI: InChI=1S/C2H8NO4P/c3-1-2-7-8(4,5)6/h1-3H2,(H2,4,5,6)
• InChIKey: SUHOOTKUPISOBE-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2-amino(^2H₄)ethoxy]phosphonic acid
• IUPAC传统名: 2-amino(^2H₄)ethoxyphosphonic acid
• 别名: O-Phosphorylethanolamine-1,1,2,2-d4; 2-Aminoethanol-d4 1-(Dihydrogen Phosphate); 2-Aminoethanol-d4 Dihydrogen Phosphate Ester; 2-Aminoethanol-d4 Phosphate; Phosphoric Acid 2-Aminoethy-d4 Ester; 2-Aminoethanol-d4 O-Phosphate; 2-Aminoethyl-d4 Dihydrogen Phosphate; Colamine phosphate; Ethanolamine-d4 O-Phosphate; Mono(2-aminoethyl-d4) phosphate; Monoaminoethyl-d4 Phosphate; NSC 254167-d4; O-Phosphoethanolamine-d4; O-Phosphorylethanolamine-d4; Phosphoethanolamine-d4; Phosphonoethanolamine-d4; Phosphorylethanolamine-d4

登记号

• CAS号: 1169692-38-9
• MDL号: MFCD20257128
• PubChem SID: 162230602
• PubChem CID: 25170297

理论计算性质

• Acid pKa: 1.5391794
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): -2.484334
• LogD (pH = 7.4): -3.3307736
• Log P: -2.4512987
• 摩尔折射率: 27.084 cm^3
• 极化性: 11.116988 Å^3
• 极化表面积: 92.78 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

理化性质

• 质量偏移: M+4

安全信息

• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 德国WGK号: 3
• 危险公开号: 25-34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05; GHS06
• GHS警示词: Danger
• GHS危险声明: H301-H314
• GHS警示性声明: P280-P301 + P310-P305 + P351 + P338-P310
• 保存温度: -20°C

产品相关信息

• 纯度: 97% (CP)
• 同位素纯度: 98 atom % D
• Mol. Weight: mol wt 145.01 by atom % calculation
• 线性分子式: NH2CD2CD2OPO3H2

详细说明

Sigma Aldrich - 740519

包装
This product may be available from bulk stock and can be packaged on demand. For information on pricing, availability and packaging, please contact Stable Isotopes Customer Service.

Toronto Research Chemicals - P360902

Labelled analogue of Phosphorylethanolamine (P360900). Phosphorylethanolamine is used in the synthesis of Sphingomyelin, a type of sphingolipid found in animal cell membrane.

参考文献

• Myller, A.T. et al.: Appl. Surf. Sci., 257, 1616 (2010)