5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)pentanamide; trifluoroacetic acid

• ChemBase编号: 154345
• 分子式: C20H35F3N4O7S
• 平均质量: 532.5747096
• 单一同位素质量: 532.21785514
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCN)NC(=O)N2.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H34N4O5S.C2HF3O2/c19-5-7-25-9-11-27-12-10-26-8-6-20-16(23)4-2-1-3-15-17-14(13-28-15)21-18(24)22-17;3-2(4,5)1(6)7/h14-15,17H,1-13,19H2,(H,20,23)(H2,21,22,24);(H,6,7)/t14-,15-,17-;/m0./s1
• InChIKey: DPUGAEPSVSWENG-HAGMFFOZSA-N

名称和登记号

名称

• IUPAC标准名: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)pentanamide; trifluoroacetic acid
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)pentanamide; trifluoroacetic acid
• 别名: N-{2-[2-(2-(2-Aminoethoxy)ethoxy)ethoxy]ethyl}biotinamide trifluoroacetate salt; N-Biotinyl-3,6,9-trioxaundecane-1,11-diamine trifluoroacetate salt solution

登记号

• CAS号: 945462-84-0
• MDL号: MFCD11045270
• PubChem SID: 162248484
• PubChem CID: 71311844

理论计算性质

• Acid pKa: 13.490774
• 质子受体: 6
• 质子供体: 4
• LogD (pH = 5.5): -4.1848574
• LogD (pH = 7.4): -3.2091646
• Log P: -1.2017533
• 摩尔折射率: 107.8501 cm^3
• 极化性: 42.73231 Å^3
• 极化表面积: 123.94 Å^2
• 可自由旋转的化学键: 17
• 里宾斯基五规则: false

分子性质

理化性质

• 闪点: 188.6 °F; 87 °C

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95.0% (TLC)
• 浓度: 25 mg/mL in DMSO
• Empirical Formula (Hill Notation): C18H34N4O5S · C2HF3O2

详细说明

Sigma Aldrich - 38801

Application
Nucleophilic biotinylation reagent for the attachment of cell surface glycosides to ELISA-type surfaces via a hydrophilic spacer/linker1.
包装
Sold on the basis of mg solution.Product 38801-25MG-F contains 25 mg of solution (approximately 23 microliters) of a concentration of 25 mg/mL (~0.5 mg N-biotinyl-3,6,9-trioxundecane 1,11-diamine trifluoroacetate salt). Product 38801-100MG-F contains 100 mg of solution (approximately 91 microliters) of a concentration of 25 mg/mL (~2.5 mg N-biotinyl-3,6,9-trioxundecane 1,11-diamine trifluoroacetate salt).