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

• ChemBase ID: 154345
• Molecular Formular: C20H35F3N4O7S
• Molecular Mass: 532.5747096
• Monoisotopic Mass: 532.21785514
• SMILES: C1[C@H]2[C@@H]([C@@H](S1)CCCCC(=O)NCCOCCOCCOCCN)NC(=O)N2.C(=O)(C(F)(F)F)O
• Canonical SMILES: OC(=O)C(F)(F)F.NCCOCCOCCOCCNC(=O)CCCC[C@@H]1SC[C@H]2[C@@H]1NC(=O)N2
• InChI: InChI=1S/C18H34N4O5S.C2HF3O2/c19-5-7-25-9-11-27-12-10-26-8-6-20-16(23)4-2-1-3-15-17-14(13-28-15)21-18(24)22-17;3-2(4,5)1(6)7/h14-15,17H,1-13,19H2,(H,20,23)(H2,21,22,24);(H,6,7)/t14-,15-,17-;/m0./s1
• InChIKey: DPUGAEPSVSWENG-HAGMFFOZSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-[(3aS,4S,6aR)-2-oxo-hexahydro-1H-thieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)pentanamide; trifluoroacetic acid
• IUPAC Traditional name: 5-[(3aS,4S,6aR)-2-oxo-hexahydrothieno[3,4-d]imidazolidin-4-yl]-N-(2-{2-[2-(2-aminoethoxy)ethoxy]ethoxy}ethyl)pentanamide; trifluoroacetic acid
• Synonyms: N-{2-[2-(2-(2-Aminoethoxy)ethoxy)ethoxy]ethyl}biotinamide trifluoroacetate salt; N-Biotinyl-3,6,9-trioxaundecane-1,11-diamine trifluoroacetate salt solution

Database IDs

• CAS Number: 945462-84-0
• MDL Number: MFCD11045270
• PubChem SID: 162248484
• PubChem CID: 71311844

CALCULATED PROPERTIES

• Acid pKa: 13.490774
• H Acceptors: 6
• H Donor: 4
• LogD (pH = 5.5): -4.1848574
• LogD (pH = 7.4): -3.2091646
• Log P: -1.2017533
• Molar Refractivity: 107.8501 cm^3
• Polarizability: 42.73231 Å^3
• Polar Surface Area: 123.94 Å^2
• Rotatable Bonds: 17
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Flash Point: 188.6 °F; 87 °C

Safety Information

• German water hazard class: 2
• Personal Protective Equipment: Eyeshields, full-face respirator (US), Gloves, multi-purpose combination respirator cartridge (US), type ABEK (EN14387) respirator filter
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (TLC)
• Concentration: 25 mg/mL in DMSO
• Empirical Formula (Hill Notation): C18H34N4O5S · C2HF3O2

DETAILS

Sigma Aldrich - 38801

Application
Nucleophilic biotinylation reagent for the attachment of cell surface glycosides to ELISA-type surfaces via a hydrophilic spacer/linker1.
Packaging
Sold on the basis of mg solution.Product 38801-25MG-F contains 25 mg of solution (approximately 23 microliters) of a concentration of 25 mg/mL (~0.5 mg N-biotinyl-3,6,9-trioxundecane 1,11-diamine trifluoroacetate salt). Product 38801-100MG-F contains 100 mg of solution (approximately 91 microliters) of a concentration of 25 mg/mL (~2.5 mg N-biotinyl-3,6,9-trioxundecane 1,11-diamine trifluoroacetate salt).