(2-{[3-(hexadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium

• ChemBase编号: 103372
• 分子式: C42H80NO8P
• 平均质量: 758.060261
• 单一同位素质量: 757.56215516
• SMILES: CCCCCCCCCCCCCCCC(=O)OCC(COP(=O)([O-])OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C/C/C=C/CCCCC
• Canonical SMILES: CCCCCCCCCCCCCCCC(=O)OCC(OC(=O)CCCCCCC/C=C/C/C=C/CCCCC)COP(=O)(OCC[N+](C)(C)C)[O-]
• InChI: InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-33-35-42(45)51-40(39-50-52(46,47)49-37-36-43(3,4)5)38-48-41(44)34-32-30-28-26-24-22-19-17-15-13-11-9-7-2/h14,16,20-21,40H,6-13,15,17-19,22-39H2,1-5H3
• InChIKey: JLPULHDHAOZNQI-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: (2-{[3-(hexadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• IUPAC传统名: (2-{[3-(hexadecanoyloxy)-2-(octadeca-9,12-dienoyloxy)propyl phosphonato]oxy}ethyl)trimethylazanium
• 别名: L-α-Lecithin; L-α-phosphatidyl choline; 1,2-Diacyl-sn-glycero-3-phosphocholine; 3-sn-Phosphatidylcholine; LECITHIN

登记号

• CAS号: 8002-43-5
• EC号: 232-307-2
• PubChem SID: 162090421
• PubChem CID: 6021688

理论计算性质

• 极化表面积: 111.19 Å^2
• 可自由旋转的化学键: 40
• 里宾斯基五规则: false
• Acid pKa: 1.8550572
• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 10.302594
• LogD (pH = 7.4): 10.3026905
• Log P: 8.27909
• 摩尔折射率: 227.3003 cm^3
• 极化性: 85.58359 Å^3

分子性质

理化性质

• 熔点: -63.5°C
• 沸点: 61.26°C
• 密度: 1.48 g/ml

安全信息

• 保存条件: 0°C; Room Temperature (15-30°C), Protect from light
• 欧盟危险性物质标志: 易燃性(Flammable) (F); 有毒(Toxic) (T); 有害性(Harmful) (Xn)
• 联合国危险货物编号: 1888
• 联合国危险货物等级: 6.1
• 联合国危险货物包装类别(PG): III
• 澳大利亚Hazchem: 2Z
• 危险公开号: R:11-48/20/22
• 安全公开号: S:7-16-45-36/37
• 欧盟危险货物分类: T1
• 欧盟危险识别号(EUHIN): 6.1B
• 美国ERG指导号: 151

详细说明

MP Biomedicals - 02151541

From Bovine Spinal Cord
Supplied in ampoules containing 100 mg bovine spinal cord lecithin in a colorless solution of methanol: chloroform
Purity: ~99%

MP Biomedicals - 02151539

Water Dispersable Grade
From Soybeans For use as an emulsifier and solubilizer for drugs in an aqueous solution, also as a vehicle for liposomes.
Purity 90-96%

MP Biomedicals - 02151540

From Bovine Heart
Supplied in ampoules containing 100 mg of choline plasmogen and phosphatidyl choline in a colorless chloroform: methanol solution.
Purity: ~96%