trisodium 8-(butanoyloxy)pyrene-1,3,6-trisulfonate

• ChemBase ID: 156773
• Molecular Formular: C20H13Na3O11S3
• Molecular Mass: 594.47493
• Monoisotopic Mass: 593.93130708
• SMILES: CCCC(=O)Oc1cc(c2ccc3c(cc(c4c3c2c1cc4)S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• Canonical SMILES: CCCC(=O)Oc1cc(c2c3c1ccc1c3c(cc2)c(cc1S(=O)(=O)[O-])S(=O)(=O)[O-])S(=O)(=O)[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C20H16O11S3.3Na/c1-2-3-18(21)31-14-8-15(32(22,23)24)11-6-7-13-17(34(28,29)30)9-16(33(25,26)27)12-5-4-10(14)19(11)20(12)13;;;/h4-9H,2-3H2,1H3,(H,22,23,24)(H,25,26,27)(H,28,29,30);;;/q;3*+1/p-3
• InChIKey: AXRHQOVIZNDJOE-UHFFFAOYSA-K

NAMES AND DATABASE IDS

Names

• IUPAC name: trisodium 8-(butanoyloxy)pyrene-1,3,6-trisulfonate
• IUPAC Traditional name: trisodium 8-(butanoyloxy)pyrene-1,3,6-trisulfonate
• Synonyms: Trisodium 8-butyryloxypyrene-1,3,6-trisulfonate; 8-Butyryloxypyrene-1,3,6-trisulfonic acid trisodium salt

Database IDs

• CAS Number: 115787-82-1
• MDL Number: MFCD00037444
• PubChem SID: 24852485; 162250910
• PubChem CID: 11387779

CALCULATED PROPERTIES

• Acid pKa: -2.816435
• H Acceptors: 10
• H Donor: 0
• LogD (pH = 5.5): -4.550176
• LogD (pH = 7.4): -4.5501833
• Log P: 2.579013
• Molar Refractivity: 115.5853 cm^3
• Polarizability: 51.060925 Å^3
• Polar Surface Area: 197.9 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Solubility: DMF: soluble; DMSO: soluble; H2O: soluble; methanol: soluble
• Melting Point: 240-250 °C (dec.)(lit.)
• Fluorescence: λex 460 nm; λem 510 nm in 0.1 M Tris pH 8.0

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves
• Storage Temperature: -20°C

Product Information

• Purity: ≥95.0% (TLC)
• Grade: for fluorescence
• Empirical Formula (Hill Notation): C20H13Na3O11S3

DETAILS

Sigma Aldrich - 20800

Other Notes
Highly water soluble enzyme substrate for the fluorimetric assay of esterases at longwave excitation and emission wavelengths1.