10-(pyren-1-yl)decanoic acid

• ChemBase ID: 131023
• Molecular Formular: C26H28O2
• Molecular Mass: 372.49932
• Monoisotopic Mass: 372.20893014
• SMILES: c1cc2ccc3ccc(c4c3c2c(c1)cc4)CCCCCCCCCC(=O)O
• Canonical SMILES: OC(=O)CCCCCCCCCc1ccc2c3c1ccc1c3c(cc2)ccc1
• InChI: InChI=1S/C26H28O2/c27-24(28)12-7-5-3-1-2-4-6-9-19-13-14-22-16-15-20-10-8-11-21-17-18-23(19)26(22)25(20)21/h8,10-11,13-18H,1-7,9,12H2,(H,27,28)
• InChIKey: PIMKEUIWMFJVNB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 10-(pyren-1-yl)decanoic acid
• IUPAC Traditional name: 10-(pyren-1-yl)decanoic acid
• Synonyms: 10-(1-Pyrenyl)decanoic acid; 1-Pyrenedecanoic acid

Database IDs

• CAS Number: 64701-47-9
• MDL Number: MFCD00056577
• Beilstein Number: 2007670
• PubChem SID: 162225301
• PubChem CID: 162908

CALCULATED PROPERTIES

• Acid pKa: 4.9520197
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 6.8224196
• LogD (pH = 7.4): 5.0632844
• Log P: 7.478225
• Molar Refractivity: 114.8382 cm^3
• Polarizability: 48.523624 Å^3
• Polar Surface Area: 37.3 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 340 nm; λem 376 nm in methanol

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥98.0% (HPLC)
• Suitability: suitable for fluorescence
• Empirical Formula (Hill Notation): C26H28O2

DETAILS

Sigma Aldrich - 82660

Analysis Note
In addition to the emission maximum at 376 nm, there are lower maxima at 396, 415 and 440 nm.
Other Notes
Anionic membrane probe1; Measurement of membrane fluidity of polymorphonuclear leukocytes by flow cytometry2; Biosynthetically incorporated into cultured fibroblasts3