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

• ChemBase编号: 158620
• 分子式: C17H29F3N4O4S
• 平均质量: 442.4967696
• 单一同位素质量: 442.18616109
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCCCCN)NC(=O)N2.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCCCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C15H28N4O2S.C2HF3O2/c16-8-4-1-5-9-17-13(20)7-3-2-6-12-14-11(10-22-12)18-15(21)19-14;3-2(4,5)1(6)7/h11-12,14H,1-10,16H2,(H,17,20)(H2,18,19,21);(H,6,7)/t11-,12-,14-;/m0./s1
• InChIKey: QWKKJNXOPDNIEU-RGESYUBESA-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-aminopentyl)pentanamide; trifluoroacetic acid
• IUPAC传统名: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(5-aminopentyl)pentanamide; trifluoroacetic acid
• 别名: Biotin-cadaverine; N-(5-Aminopentyl)biotinamide trifluoroacetate salt

登记号

• MDL号: MFCD03452814
• PubChem SID: 162252756
• PubChem CID: 16007074

理论计算性质

• Acid pKa: 13.493567
• 质子受体: 3
• 质子供体: 4
• LogD (pH = 5.5): -3.0629244
• LogD (pH = 7.4): -2.643114
• Log P: -0.038935635
• 摩尔折射率: 88.8306 cm^3
• 极化性: 35.062325 Å^3
• 极化表面积: 96.25 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 or DMF: soluble
• 外观: solid

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

产品相关信息

• Mol. Weight: mol wt 442.5
• Empirical Formula (Hill Notation): C17H29F3N4O4S

详细说明

Sigma Aldrich - A5348

Application
Biotinylation reagent