(2-aminoethoxy)phosphonic acid

• ChemBase编号: 3989
• 分子式: C2H8NO4P
• 平均质量: 141.062981
• 单一同位素质量: 141.01909437
• SMILES: NCCOP(=O)(O)O
• 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-aminoethoxy)phosphonic acid
• IUPAC传统名: phosphorylethanolamine; colamine phosphoric acid
• 别名: 2-氨乙基磷酸二氢; O-磷酸乙醇胺; 磷酰乙醇胺; 磷酸乙醇胺; O-磷酸乙醇胺; 2-氨基乙醇-1-磷酸; 乙醇胺磷酸酯; 2-氨乙基磷酸二氢; O-Phosphorylethanolamine; Phosphorylethanolamine; 2-Aminoethanol 1-(Dihydrogen Phosphate); 2-Aminoethanol Dihydrogen Phosphate Ester; 2-Aminoethanol Phosphate; Phosphoric Acid 2-Aminoethyl Ester; 2-Aminoethanol O-Phosphate; Colamine phosphate; Ethanolamine O-Phosphate; Mono(2-aminoethyl) phosphate; Monoaminoethyl Phosphate; NSC 254167; Phosphoethanolamine; Phosphonoethanolamine; COLAMINE ACID PHOSPHATE; O-Phosphorylethanolamine; O-Phosphocolamine; O-Phosphoethanolamine; Colamine phosphoric acid; 2-Aminoethyl dihydrogen phosphate; 2-Aminoethyl dihydrogen phosphate; Colaminephosphoric acid; Colamine Phosphoric Acid

登记号

• CAS号: 1071-23-4
• EC号: 213-988-5
• MDL号: MFCD00008178
• Beilstein号: 1758916
• PubChem SID: 160967424; 24898109
• PubChem CID: 1015
• CHEBI ID: 17553
• CHEMBL: 146972
• Chemspider ID: 990
• DrugBank ID: DB04403
• 医学主题词(MeSH): phosphorylethanolamine
• 维基百科标题: Phosphorylethanolamine

理论计算性质

JChem

• 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

ALOGPS 2.1

• Log P: -1.54
• LOG S: -0.74
• 溶解度: 2.58e+01 g/l

分子性质

理化性质

• 外观: white powder
• 熔点: 235-240 °C; 241-243 °C(lit.)

安全信息

• RTECS编号: KJ5830000
• 欧盟危险性物质标志: 有毒(Toxic) (T)
• 联合国危险货物编号: 3261
• 德国WGK号: 3
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 34
• 安全公开号: 26-36/37/39-45
• GHS危险品标识: GHS05
• GHS警示词: Danger
• GHS危险声明: H314
• GHS警示性声明: P280-P305 + P351 + P338-P310
• 个人保护装置: Eyeshields, Faceshields, full-face particle respirator type N100 (US), Gloves, respirator cartridge type N100 (US), type P1 (EN143) respirator filter, type P3 (EN 143) respirator cartridges
• RID/ADR: UN 3261 8/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99.0% (T); 98%
• 线性分子式: H2N(CH2)2OP(O)(OH)2; NH2CH2CH2OPO3H2

详细说明

MP Biomedicals - 05206907

MP Biomedicals Rare Chemical collection

DrugBank - DB04403

Drug information: experimental

Sigma Aldrich - P0503

包装
1 g in poly tube
10 mg in autosmp vl
5, 25, 100, 500 g in poly bottle
Other Notes
Tandem Mass Spectrometry data independently generated by Scripps Center for Metabolomics is available to view or download in PDF. P0503.pdf Tested metabolites are featured on Scripps Center for Metabolomics METLIN Metabolite Database. To learn more, visit sigma.com/metlin.

Sigma Aldrich - 292869

包装
25 g in glass bottle

Sigma Aldrich - 27640

Other Notes
鸟氨酸脱羧酶的强效抑制剂1

Toronto Research Chemicals - 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)