2,5-dioxopyrrolidin-1-yl 5-[(3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoate

• ChemBase编号: 177926
• 分子式: C14H19N3O5S
• 平均质量: 341.38276
• 单一同位素质量: 341.10454172
• SMILES: N1C(=O)N[C@H]2CSC(CCCCC(=O)ON3C(=O)CCC3=O)[C@@H]12
• Canonical SMILES: O=C(ON1C(=O)CCC1=O)CCCCC1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C14H19N3O5S/c18-10-5-6-11(19)17(10)22-12(20)4-2-1-3-9-13-8(7-23-9)15-14(21)16-13/h8-9,13H,1-7H2,(H2,15,16,21)/t8-,9?,13-/m0/s1
• InChIKey: YMXHPSHLTSZXKH-LNIZJEQCSA-N

名称和登记号

名称

• IUPAC标准名: 2,5-dioxopyrrolidin-1-yl 5-[(3aS,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoate
• IUPAC传统名: 2,5-dioxopyrrolidin-1-yl 5-[(3aS,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoate
• 别名: Hexahydro-2-oxo-1H-thieno[3,4-d]imidazole-4-pentanoic Acid 2,5-dioxo-1-pyrrolidinyl Ester; Biotin N-Hydroxysuccinimide Ester; NHS-BIOTIN; N-Succinimido (+)-Biotin

登记号

• CAS号: 35013-72-0
• PubChem SID: 164233836
• PubChem CID: 9840928

理论计算性质

• Acid pKa: 13.314536
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): -0.310991
• LogD (pH = 7.4): -0.31099144
• Log P: -0.31099096
• 摩尔折射率: 80.6047 cm^3
• 极化性: 31.979704 Å^3
• 极化表面积: 104.81 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMF; DMSO
• 外观: White Solid
• 熔点: 218°C

详细说明

Toronto Research Chemicals - S689500

Amino reactive biotin reagent for preparing biotinylated surfaces or polypeptides.

参考文献

• Ngo, T.T., et al.: Applied Biochem. Biotech, 7, 443 (1982)
• Wojchowski, D.M., et al.: J. Immunol. Methods, 90, 173 (1986)