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

• ChemBase编号: 162105
• 分子式: C18H32BrN3O5S
• 平均质量: 482.43278
• 单一同位素质量: 481.12460414
• SMILES: N1C(=O)N[C@@H]2[C@@H](SC[C@H]12)CCCCC(=O)NCCOCCOCCOCCBr
• Canonical SMILES: BrCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H32BrN3O5S/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/h14-15,17H,1-13H2,(H,20,23)(H2,21,22,24)/t14-,15-,17-/m0/s1
• InChIKey: BBAOPWJWXDYKOL-ZOBUZTSGSA-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-bromoethoxy)ethoxy]ethoxy}ethyl)pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-bromoethoxy)ethoxy]ethoxy}ethyl)pentanamide
• 别名: (3aS,4S,6aR)-N-[2-[2-[2-(2-Bromoethoxy)ethoxy]ethoxy]ethyl]hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanamide; 1-Biotinylamino-3,6,9-trioxaundecane-11-bromide

登记号

• CAS号: 1041766-91-9
• PubChem SID: 162256240
• PubChem CID: 29974034

理论计算性质

• Acid pKa: 13.490736
• 质子受体: 5
• 质子供体: 3
• LogD (pH = 5.5): 0.44521502
• LogD (pH = 7.4): 0.44521537
• Log P: 0.44521567
• 摩尔折射率: 112.2271 cm^3
• 极化性: 44.00374 Å^3
• 极化表面积: 97.92 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

• 溶解度: Chloroform; Methanol
• 外观: Off-White Solid
• 熔点: 110-113°C

安全信息

• 保存条件: Amber Vial, -20°C Freezer, Under Inert Atmosphere

详细说明

Toronto Research Chemicals - B395050

A membrane impermeable Biotinylation reagent.