N'-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoyl}-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanehydrazide

• ChemBase编号: 155491
• 分子式: C20H29N5O5S
• 平均质量: 451.53976
• 单一同位素质量: 451.18894005
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NNC(=O)CCCCCN1C(=O)C=CC1=O)NC(=O)N2
• Canonical SMILES: O=C(NNC(=O)CCCCCN1C(=O)C=CC1=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C20H29N5O5S/c26-15(7-2-1-5-11-25-17(28)9-10-18(25)29)23-24-16(27)8-4-3-6-14-19-13(12-31-14)21-20(30)22-19/h9-10,13-14,19H,1-8,11-12H2,(H,23,26)(H,24,27)(H2,21,22,30)/t13-,14-,19-/m0/s1
• InChIKey: VAPZWEFPQRDVHR-NJSLBKSFSA-N

名称和登记号

名称

• IUPAC标准名: N'-{5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]pentanoyl}-6-(2,5-dioxo-2,5-dihydro-1H-pyrrol-1-yl)hexanehydrazide
• IUPAC传统名: N'-{5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]pentanoyl}-6-(2,5-dioxopyrrol-1-yl)hexanehydrazide
• 别名: N-Biotinoyl-N′-(6-maleimidohexanoyl)hydrazide; Biotin-maleimide

登记号

• PubChem SID: 162249629
• PubChem CID: 195196

理论计算性质

• Acid pKa: 10.3811865
• 质子受体: 5
• 质子供体: 4
• LogD (pH = 5.5): -0.37306
• LogD (pH = 7.4): -0.37345648
• Log P: -0.3730549
• 摩尔折射率: 115.0844 cm^3
• 极化性: 44.38855 Å^3
• 极化表面积: 136.71 Å^2
• 可自由旋转的化学键: 12
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: acetic acid: soluble20 mg/mL
• 外观: powder

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: ≥95% (TLC)
• Empirical Formula (Hill Notation): C20H29N5O5S

详细说明

Sigma Aldrich - B1267

Application
Sulfhydryl-specific biotinylation reagent. Couples by highly efficient thioether linkage. Typically used to couple to intrinsic sulfhydryls, e.g. protein, and avoid modification of primary amine.