4-(pyren-1-yl)butanamide

• ChemBase ID: 177144
• Molecular Formular: C20H17NO
• Molecular Mass: 287.35508
• Monoisotopic Mass: 287.13101417
• SMILES: c1ccc2c3c1ccc1c3c(cc2)ccc1CCCC(=O)N
• Canonical SMILES: NC(=O)CCCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C20H17NO/c21-18(22)6-2-3-13-7-8-16-10-9-14-4-1-5-15-11-12-17(13)20(16)19(14)15/h1,4-5,7-12H,2-3,6H2,(H2,21,22)
• InChIKey: ADYCKJDIWFOVAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(pyren-1-yl)butanamide
• IUPAC Traditional name: 4-(pyren-1-yl)butanamide
• Synonyms: 1-Pyrenebutanamide; 4-(1-Pyrenyl)butyramide

Database IDs

• CAS Number: 71942-36-4
• PubChem SID: 164233054
• PubChem CID: 3264450

CALCULATED PROPERTIES

• Acid pKa: 16.831244
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 4.0038705
• LogD (pH = 7.4): 4.0038705
• Log P: 4.0038705
• Molar Refractivity: 89.0544 cm^3
• Polarizability: 38.302544 Å^3
• Polar Surface Area: 43.09 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Ethyl Acetate
• Apperance: Yellow Crystalline Solid
• Melting Point: 170-171°C

DETAILS

Toronto Research Chemicals - P989925

Fluorescent probe for asymmetric lipid bilayers.

REFERENCES

• Harapanhalli, R., et al.: J. Med. Chem., 41, 2111 (1998)
• Barone, J., et al.: Langmuir, 16, 7038 (1998)