tetraammonium (phosphonatooxy)[(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphonato)oxy]phosphinate

• ChemBase编号: 156063
• 分子式: C20H49N4O10P3
• 平均质量: 598.545143
• 单一同位素质量: 598.26615368
• SMILES: CC(=CCC/C(=C/CC/C(=C/CC/C(=C/COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])/C)/C)/C)C.[NH4+].[NH4+].[NH4+].[NH4+]
• Canonical SMILES: C/C(=C\CC/C(=C/COP(=O)(OP(=O)(OP(=O)([O-])[O-])[O-])[O-])/C)/CC/C=C(/CCC=C(C)C)\C.[NH4+].[NH4+].[NH4+].[NH4+]
• InChI: InChI=1S/C20H37O10P3.4H3N/c1-17(2)9-6-10-18(3)11-7-12-19(4)13-8-14-20(5)15-16-28-32(24,25)30-33(26,27)29-31(21,22)23;;;;/h9,11,13,15H,6-8,10,12,14,16H2,1-5H3,(H,24,25)(H,26,27)(H2,21,22,23);4*1H3
• InChIKey: ZIEDXQKYPDHZPL-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: tetraammonium (phosphonatooxy)[(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphonato)oxy]phosphinate
• IUPAC传统名: tetraammonium phosphonatooxy(3,7,11,15-tetramethylhexadeca-2,6,10,14-tetraen-1-yl phosphonato)oxyphosphinate
• 别名: all trans-3,7,11,15-Tetramethyl-2,6,10,14-hexadecatetraenyl triphosphate ammonium salt; Geranylgeranyl triphosphate ammonium salt solution

登记号

• MDL号: MFCD05865234
• PubChem SID: 162250201
• PubChem CID: 71312265

理论计算性质

• Acid pKa: 0.8941916
• 质子受体: 7
• 质子供体: 0
• LogD (pH = 5.5): -1.8262162
• LogD (pH = 7.4): -2.5557196
• Log P: 4.854649
• 摩尔折射率: 126.9192 cm^3
• 极化性: 50.07275 Å^3
• 极化表面积: 171.14 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: false

分子性质

理化性质

• 外观: methanol:ammonia solution
• 闪点: 11 °C; 51.8 °F

安全信息

• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T)
• 联合国危险货物编号: 1230
• 德国WGK号: 1
• 联合国危险货物等级: 3
• 联合国危险货物包装类别(PG): 2
• 危险公开号: 11-23/24/25-39/23/24/25
• 安全公开号: 16-36/37-45
• GHS危险品标识: GHS02; GHS06; GHS08
• GHS警示词: Danger
• GHS危险声明: H225-H301 + H311 + H331-H370
• GHS警示性声明: P210-P260-P280-P301 + P310-P311
• 个人保护装置: Eyeshields, Faceshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• RID/ADR: UN 1230 3/PG 2
• 保存温度: -20°C

产品相关信息

• 纯度: ≥95% (TLC)
• 包装: vial of 200 μg
• 运输包装: wet ice
• Empirical Formula (Hill Notation): C20H37O10P3 · 4NH3

详细说明

Sigma Aldrich - G2668

Application
Isoprenoid building block
Physical form
Solution in methanol:10 mM ammonium hydroxide (7:3)