2-chloro-N-{3-[2-(2-{3-[2-(methylamino)acetamido]propoxy}ethoxy)ethoxy]propyl}acetamide; trifluoroacetic acid

• ChemBase ID: 164082
• Molecular Formular: C17H31ClF3N3O7
• Molecular Mass: 481.8921496
• Monoisotopic Mass: 481.18026269
• SMILES: N(CC(=O)NCCCOCCOCCOCCCNC(=O)CCl)C.C(F)(F)(F)C(=O)O
• Canonical SMILES: OC(=O)C(F)(F)F.CNCC(=O)NCCCOCCOCCOCCCNC(=O)CCl
• InChI: InChI=1S/C15H30ClN3O5.C2HF3O2/c1-17-13-15(21)19-5-3-7-23-9-11-24-10-8-22-6-2-4-18-14(20)12-16;3-2(4,5)1(6)7/h17H,2-13H2,1H3,(H,18,20)(H,19,21);(H,6,7)
• InChIKey: DRHAAKDLUCXPHO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-{3-[2-(2-{3-[2-(methylamino)acetamido]propoxy}ethoxy)ethoxy]propyl}acetamide; trifluoroacetic acid
• IUPAC Traditional name: 2-chloro-N-{3-[2-(2-{3-[2-(methylamino)acetamido]propoxy}ethoxy)ethoxy]propyl}acetamide; trifluoroacetic acid
• Synonyms: N'-(13-Chloroacetamido-4,7,10-trioxatridecanyl)-N-methyl-glycinamide Trifluoroacetate

Database IDs

• PubChem SID: 162258217
• PubChem CID: 71314684

CALCULATED PROPERTIES

• Acid pKa: 13.150805
• H Acceptors: 6
• H Donor: 3
• LogD (pH = 5.5): -4.7311473
• LogD (pH = 7.4): -3.1746945
• Log P: -1.7599622
• Molar Refractivity: 92.505 cm^3
• Polarizability: 36.330616 Å^3
• Polar Surface Area: 97.92 Å^2
• Rotatable Bonds: 18
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Dichloromethane
• Apperance: Yellow Oil

DETAILS

Toronto Research Chemicals - C363335

Reagent used in the preparation of bioaffinity labels.