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

• ChemBase编号: 132395
• 分子式: C16H29N5O3S
• 平均质量: 371.49816
• 单一同位素质量: 371.19911081
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCC(=O)NN)NC(=O)N2
• Canonical SMILES: NNC(=O)CCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C16H29N5O3S/c17-21-14(23)8-2-1-5-9-18-13(22)7-4-3-6-12-15-11(10-25-12)19-16(24)20-15/h11-12,15H,1-10,17H2,(H,18,22)(H,21,23)(H2,19,20,24)/t11-,12-,15-/m0/s1
• InChIKey: IJJWOSAXNHWBPR-HUBLWGQQSA-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-[5-(hydrazinecarbonyl)pentyl]pentanamide
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-[5-(hydrazinecarbonyl)pentyl]pentanamide
• 别名: (+)-Biotin-ε-aminocaproyl hydrazide; (+)-Biotin-X-hydrazide; (+)-Biotinamidocaproyl hydrazide; BACH; N-(+)-Biotinyl-6-aminohexanoic hydrazide; (+)-Biotinamidohexanoic acid hydrazide

登记号

• CAS号: 109276-34-8
• MDL号: MFCD00077659
• PubChem SID: 162226672; 24891734
• PubChem CID: 83900

理论计算性质

• Acid pKa: 12.809094
• 质子受体: 4
• 质子供体: 5
• LogD (pH = 5.5): -0.47702172
• LogD (pH = 7.4): -0.47450045
• Log P: -0.47446662
• 摩尔折射率: 97.8171 cm^3
• 极化性: 38.059837 Å^3
• 极化表面积: 125.35 Å^2
• 可自由旋转的化学键: 11
• 里宾斯基五规则: true

分子性质

理化性质

• 溶解度: DMSO: soluble25 mg/mL
• 外观: powder

安全信息

• 德国WGK号: 3
• 保存温度: 2-8°C

产品相关信息

• 纯度: ≥90% (TLC)

详细说明

Sigma Aldrich - B3770

Application
Biotinylation reagent with aminocaproic spacer for aldehyde groups (e.g., periodate-oxidized sugars) and carboxylic acids. Typically used for coupling to glycoproteins through the carbohydrate by hydrazone bond formation.