{[bis(phosphonomethyl)amino]methyl}phosphonic acid

• ChemBase编号: 125976
• 分子式: C3H12NO9P3
• 平均质量: 299.049963
• 单一同位素质量: 298.97249086
• SMILES: O=P(O)(O)CN(CP(=O)(O)O)CP(=O)(O)O
• Canonical SMILES: OP(=O)(CN(CP(=O)(O)O)CP(=O)(O)O)O
• InChI: InChI=1S/C3H12NO9P3/c5-14(6,7)1-4(2-15(8,9)10)3-16(11,12)13/h1-3H2,(H2,5,6,7)(H2,8,9,10)(H2,11,12,13)
• InChIKey: YDONNITUKPKTIG-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: {[bis(phosphonomethyl)amino]methyl}phosphonic acid
• IUPAC传统名: ATMP
• 别名: 次氮基三亚甲基膦酸; 次氮基三亚甲基膦酸 溶液; 次氮基三(亚甲基)三膦酸 溶液; Nitrilotri(methylphosphonic acid); Nitrilotri(methylphosphonic acid) solution; Nitrilotris(methylene)triphosphonic acid solution; Tris(phosphonomethyl)amine; Nitrilotrimethylphosphonic acid; Aminotris(methylphosphonic acid); ATMP; NTMP; ATMP; (Nitrilotris(methylene))triphosphonic acid; P,P’,P’’-[nitrilotris(methylene)]trisphosphonic Acid; 1,1,1-Nitrilotris(methylphosphonic Acid); Aminotri(methylenephosphonic Acid); Briquest 301; NTPH; Nitrilo-N,N,N-trimethylenephosphonic Acid; Sequion 20H45; Sequion OA; WSI 3310; Nitrilotris(methylene)triphosphonic Acid

登记号

• CAS号: 6419-19-8
• EC号: 229-146-5
• MDL号: MFCD00002138
• Beilstein号: 1715724
• PubChem SID: 162220319; 24848684; 24886424
• PubChem CID: 16698
• CHEMBL: 260191
• Chemspider ID: 15833
• 维基百科标题: ATMP

理论计算性质

• Acid pKa: 1.080073
• 质子受体: 10
• 质子供体: 6
• LogD (pH = 5.5): -10.0215435
• LogD (pH = 7.4): -10.292768
• Log P: -3.130288
• 摩尔折射率: 51.7182 cm^3
• 极化性: 21.294771 Å^3
• 极化表面积: 175.83 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: false

分子性质

理化性质

• 溶解度: 61 g/100 mL in water; Water
• 外观: White solid; White Solid
• 熔点: ~215 °C (dec.); 200 °C decomp.; 204-208°C
• 密度: 1.3 g/mL at 25 °C; 1.33 g/cm^3 (20 °C)
• pH值: 0.46

安全信息

• 保存条件: Hygroscopic, Refrigerator, Under Inert Atmosphere
• RTECS编号: SZ9860000
• 欧盟危险性物质标志: 腐蚀性(Corrosive) (C); 刺激性(Irritant) (Xi)
• 联合国危险货物编号: 3265
• 德国WGK号: 1
• 联合国危险货物等级: 8
• 联合国危险货物包装类别(PG): 3
• 危险公开号: 35; 36
• 安全公开号: 26; 26-36/37/39-45
• 欧盟危险品索引: not listed
• GHS危险品标识: GHS05; GHS07
• GHS警示词: Danger; Warning
• GHS危险声明: H314; H319
• GHS警示性声明: P280-P305 + P351 + P338-P310; P305 + P351 + P338
• 个人保护装置: dust mask type N95 (US), Eyeshields, Gloves; Faceshields, full-face respirator (US), Gloves, Goggles, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 3265 8/PG 3

产品相关信息

• 纯度: ≥97.0% (T); 95+%
• 浓度: 50 wt. % in H2O
• 杂质: 10-20% aqueous inorganic acids
• 线性分子式: N[CH2P(O)(OH)2]3; N[CH2PO(OH)2]3

详细说明

Sigma Aldrich - 144797

包装
1 kg in glass bottle
100 g in glass bottle

Sigma Aldrich - 72568

Other Notes
强效络合剂1
包装
10, 50 g in glass bottle

Toronto Research Chemicals - N490200

A powerful complexing agent. A potent acid sphingomyelinase inhibitor.

参考文献

• Marathe, S., et al.: J. Biol. Chem., 273, 4081 (1998)
• Lang, P., et al.: Nat. Med., 13, 164 (1998)
• Nara, F., et al.: J. Antibiot., 52, 525 (1998)
• Szajnman, S., et al.: Bioorg. Med. Chem. Lett., 15, 4685 (1998)