2-(pyrrolidin-1-yl)-N-(2,4,6-triiodophenyl)acetamide

• ChemBase ID: 271495
• Molecular Formular: C12H13I3N2O
• Molecular Mass: 581.95783
• Monoisotopic Mass: 581.81620705
• SMILES: c1(c(cc(cc1I)I)I)NC(=O)CN1CCCC1
• Canonical SMILES: O=C(Nc1c(I)cc(cc1I)I)CN1CCCC1
• InChI: InChI=1S/C12H13I3N2O/c13-8-5-9(14)12(10(15)6-8)16-11(18)7-17-3-1-2-4-17/h5-6H,1-4,7H2,(H,16,18)
• InChIKey: UGYNNZFCAWRKHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(pyrrolidin-1-yl)-N-(2,4,6-triiodophenyl)acetamide
• IUPAC Traditional name: 2-(pyrrolidin-1-yl)-N-(2,4,6-triiodophenyl)acetamide
• Synonyms: 2-(pyrrolidin-1-yl)-N-(2,4,6-triiodophenyl)acetamide

Database IDs

• MDL Number: MFCD04611930
• PubChem SID: 164327405
• PubChem CID: 3909095

CALCULATED PROPERTIES

• Acid pKa: 11.725018
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2249207
• LogD (pH = 7.4): 4.294108
• Log P: 4.2950854
• Molar Refractivity: 101.9785 cm^3
• Polarizability: 39.359463 Å^3
• Polar Surface Area: 32.34 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 184 - 186°C
• Hydrophobicity(logP): 3.576

Product Information

• Purity: 95%