[2,3-bis(butanoyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid

• ChemBase编号: 153434
• 分子式: C16H33NO8P
• 平均质量: 398.408881
• 单一同位素质量: 398.19437865
• SMILES: CCCC(=O)OCC(COP(=O)(O)OCC[N](C)(C)C)OC(=O)CCC
• Canonical SMILES: CCCC(=O)OC(COP(=O)(OCC[N](C)(C)C)O)COC(=O)CCC
• InChI: InChI=1S/C16H33NO8P/c1-6-8-15(18)22-12-14(25-16(19)9-7-2)13-24-26(20,21)23-11-10-17(3,4)5/h14H,6-13H2,1-5H3,(H,20,21)
• InChIKey: GERHSIUYKQRHRP-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: [2,3-bis(butanoyloxy)propoxy][2-(trimethylamino)ethoxy]phosphinic acid
• IUPAC传统名: 2,3-bis(butanoyloxy)propoxy(2-(trimethylamino)ethoxy)phosphinic acid
• 别名: (7R)-4-Hydroxy-N,N,N-trimethyl-10-oxo-7-(1-oxobutoxy)-3,5,9-trioxa-4-phosphatridecan-1-aminium 4-oxide, inner salt; L-α-Phosphatidylcholine, dibutyryl; Dibutanoyllecithin; Dibutyryl lecithin; PC(4:0/4:0); 1,2-Dibutyryl-sn-glycero-3-phosphocholine

登记号

• CAS号: 3355-26-8
• MDL号: MFCD00050430
• PubChem SID: 162247573; 24898395
• PubChem CID: 4582785

理论计算性质

• Acid pKa: 1.8907733
• 质子受体: 5
• 质子供体: 1
• LogD (pH = 5.5): -4.922332
• LogD (pH = 7.4): -4.9411545
• Log P: -2.6776
• 摩尔折射率: 106.5628 cm^3
• 极化性: 38.502735 Å^3
• 极化表面积: 108.36 Å^2
• 可自由旋转的化学键: 16
• 里宾斯基五规则: true

分子性质

理化性质

• 外观: 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)
• 德国WGK号: 3
• 危险公开号: 11-23/24/25-38-39/23/24/25-40-48/20/22
• 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-H312 + H332-H315-H319-H351-H370-H373
• GHS警示性声明: P210-P260-P280-P301 + P310-P305 + P351 + P338-P307 + 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
• 保存温度: -20°C

产品相关信息

• 纯度: ≥99%
• 浓度: 20 mg/mL in chloroform: methanol (3:1)
• Empirical Formula (Hill Notation): C16H32NO8P