N-[4-(pyren-1-yl)butyl]prop-2-enamide

• ChemBase ID: 159435
• Molecular Formular: C23H21NO
• Molecular Mass: 327.41894
• Monoisotopic Mass: 327.1623143
• SMILES: c1c2c3c(c(c1)CCCCNC(=O)C=C)ccc1c3c(cc2)ccc1
• Canonical SMILES: C=CC(=O)NCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C23H21NO/c1-2-21(25)24-15-4-3-6-16-9-10-19-12-11-17-7-5-8-18-13-14-20(16)23(19)22(17)18/h2,5,7-14H,1,3-4,6,15H2,(H,24,25)
• InChIKey: JXBUWCCWJDDJSJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[4-(pyren-1-yl)butyl]prop-2-enamide
• IUPAC Traditional name: N-[4-(pyren-1-yl)butyl]prop-2-enamide
• Synonyms: [N-(1-Pyrenebutyl)]acrylamide; N-[4-(1-Pyrenyl)butyl]-2-propenamide; N-Acryloyl-1-pyrenebutylamine

Database IDs

• CAS Number: 133399-57-2
• PubChem SID: 162253570
• PubChem CID: 4625621

CALCULATED PROPERTIES

• Acid pKa: 16.363928
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 5.162587
• LogD (pH = 7.4): 5.1626334
• Log P: 5.162634
• Molar Refractivity: 103.2445 cm^3
• Polarizability: 43.528564 Å^3
• Polar Surface Area: 29.1 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: Benzene; Chloroform; Ethyl Acetate
• Apperance: Light Brown Solid

DETAILS

Toronto Research Chemicals - A191475

A fluorescent tag for polymer chemistry.