2-iodo-N-(pyren-1-yl)acetamide

• ChemBase ID: 177142
• Molecular Formular: C18H12INO
• Molecular Mass: 385.19845
• Monoisotopic Mass: 384.99636201
• SMILES: c1c2c3c4c(c1)ccc(c4ccc3ccc2)NC(=O)CI
• Canonical SMILES: ICC(=O)Nc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C18H12INO/c19-10-16(21)20-15-9-7-13-5-4-11-2-1-3-12-6-8-14(15)18(13)17(11)12/h1-9H,10H2,(H,20,21)
• InChIKey: CVEFIQVNOAJGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-iodo-N-(pyren-1-yl)acetamide
• IUPAC Traditional name: 2-iodo-N-(pyren-1-yl)acetamide
• Synonyms: 2-Iodo-N-1-pyrenylacetamide; N-(1-Pyrenyl)iodoacetamide

Database IDs

• CAS Number: 76936-87-3
• PubChem SID: 164233052
• PubChem CID: 122259

CALCULATED PROPERTIES

• Acid pKa: 13.014891
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.467199
• LogD (pH = 7.4): 4.467198
• Log P: 4.467199
• Molar Refractivity: 94.6694 cm^3
• Polarizability: 39.001686 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - P989630

N-(1-Pyrenyl)iodoacetamide is a fluorescent probe used to study the interaction of actin with myosin subfragments and troponin/tropomyosin.

REFERENCES

• Ikkai, T. et al.: FEBS Lett., 207, 177 (1986)
• Criddle, A.H. et al.: Biochem. J., 232, 343 (1986)
• Masuko, M. et al.: Nucl. Acids. Res., 26, 5409 (1986)