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

• ChemBase编号: 153862
• 分子式: C18H31F3N4O6S
• 平均质量: 488.5221496
• 单一同位素质量: 488.19164039
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCN)NC(=O)N2.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H30N4O4S.C2HF3O2/c17-5-7-23-9-10-24-8-6-18-14(21)4-2-1-3-13-15-12(11-25-13)19-16(22)20-15;3-2(4,5)1(6)7/h12-13,15H,1-11,17H2,(H,18,21)(H2,19,20,22);(H,6,7)/t12-,13-,15-;/m0./s1
• InChIKey: SJXUUAFYSXSFNA-HZPCBCDKSA-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-aminoethoxy)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-aminoethoxy)ethoxy]ethyl}pentanamide; trifluoroacetic acid
• 别名: N-Biotinyl-3,6-dioxaoctane-1,8-diamine; N-{2-[2-(2-Aminoethoxy)ethoxy]ethyl}biotinamide; Biotin-DADOO; N-{2-[2-(2-Aminoethoxy)ethoxy]ethyl}biotinamide trifluoroacetate salt; N-Biotinyl-3,6-dioxaoctane-1,8-diamine trifluoroacetate salt solution

登记号

• CAS号: 194920-57-5
• MDL号: MFCD11114063
• PubChem SID: 162248001
• PubChem CID: 71311743

理论计算性质

• Acid pKa: 13.49218
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -4.1378818
• LogD (pH = 7.4): -3.162189
• Log P: -1.1547778
• 摩尔折射率: 96.8066 cm^3
• 极化性: 38.340633 Å^3
• 极化表面积: 114.71 Å^2
• 可自由旋转的化学键: 14
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF: soluble

安全信息

• 德国WGK号: 2
• 个人保护装置: Eyeshields, Gloves
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥95% (TLC)
• 浓度: 25 mg/mL in DMSO
• Empirical Formula (Hill Notation): C16H30N4O4S · C2HF3O2

详细说明

Sigma Aldrich - 11184

包装
Sold on the basis of grams of solution.Product 11184-1G contains 1 gram of solution (approximately 910 microliters), at a concentration of 25 mg/mL (~23 mg N-Biotinyl-3,6-dioxaoctane-1,8-diamine trifluoroacetate salt).
Application
Utilized to biotinylate thiomethyl and thiosulfate derivatives of carboxymethylcellulose through a DCC coupling reaction Labeling targets include glycoproteins, glycopeptides, and any aldehyde- or keto group-containing component (e.g., haptens) Utilized to synthesize a biotin-estradiol conjugate (i.e., biotinoyl-diaminodioxaoctane-estradiol derivative) to develop a direct, broad range enzyme immunoassay to measure plasma estradiol concentrations.