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

• ChemBase编号: 153861
• 分子式: C14H23F3N4O4S
• 平均质量: 400.4170296
• 单一同位素质量: 400.1392109
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCN)NC(=O)N2.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C12H22N4O2S.C2HF3O2/c13-5-6-14-10(17)4-2-1-3-9-11-8(7-19-9)15-12(18)16-11;3-2(4,5)1(6)7/h8-9,11H,1-7,13H2,(H,14,17)(H2,15,16,18);(H,6,7)/t8-,9-,11-;/m0./s1
• InChIKey: IVRQHQHWTOYIDN-GRIHUTHFSA-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-aminoethyl)pentanamide; trifluoroacetic acid
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-aminoethyl)pentanamide; trifluoroacetic acid
• 别名: N-Biotinyl-ethylenediamine; N-(2-Aminoethyl)biotinamide; N-(2-Aminoethyl)biotinamide trifluoroacetate salt; N-Biotinyl-ethylenediamine trifluoroacetate salt

登记号

• CAS号: 111790-37-5(freebase)
• MDL号: MFCD11045268
• PubChem SID: 162248000
• PubChem CID: 71311742

理论计算性质

• Acid pKa: 13.492653
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -4.0026336
• LogD (pH = 7.4): -2.808946
• Log P: -1.0608267
• 摩尔折射率: 74.7196 cm^3
• 极化性: 29.558512 Å^3
• 极化表面积: 96.25 Å^2
• 可自由旋转的化学键: 8
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble; methanol: soluble

安全信息

• 德国WGK号: 3
• 个人保护装置: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥96.5% (HPLC)
• Empirical Formula (Hill Notation): C12H22N4O2S · C2HF3O2

详细说明

Sigma Aldrich - 08599

Application
Nucleophilic biotinylation reagent for the conjugation of various substrates and their identification and quantification using biotin-binding fluorescent labels