1-[2-(4-isothiocyanatophenoxy)ethyl]-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium 4-methylbenzene-1-sulfonate

• ChemBase ID: 154984
• Molecular Formular: C31H27N3O6S2
• Molecular Mass: 601.69258
• Monoisotopic Mass: 601.1341276
• SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].COc1ccc(cc1)c1cnc(o1)c1cc[n+](cc1)CCOc1ccc(cc1)N=C=S
• Canonical SMILES: Cc1ccc(cc1)S(=O)(=O)[O-].S=C=Nc1ccc(cc1)OCC[n+]1ccc(cc1)c1ncc(o1)c1ccc(cc1)OC
• InChI: InChI=1S/C24H20N3O3S.C7H8O3S/c1-28-21-6-2-18(3-7-21)23-16-25-24(30-23)19-10-12-27(13-11-19)14-15-29-22-8-4-20(5-9-22)26-17-31;1-6-2-4-7(5-3-6)11(8,9)10/h2-13,16H,14-15H2,1H3;2-5H,1H3,(H,8,9,10)/q+1;/p-1
• InChIKey: AVQZDVMXRPILBE-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(4-isothiocyanatophenoxy)ethyl]-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium 4-methylbenzene-1-sulfonate
• IUPAC Traditional name: 1-[2-(4-isothiocyanatophenoxy)ethyl]-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium tosylate
• Synonyms: 1-[2-(4-Isothiocyanatophenoxy)ethyl]-4-[5-(4-methoxyphenyl)-2-oxazolyl]pyridinium tosylate

Database IDs

• CAS Number: 155862-93-4
• MDL Number: MFCD08702654
• PubChem SID: 24880246; 162249122
• PubChem CID: 10461220

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 0.8542888
• LogD (pH = 7.4): 0.8542966
• Log P: 0.85429674
• Molar Refractivity: 134.9595 cm^3
• Polarizability: 49.004257 Å^3
• Polar Surface Area: 60.73 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Fluorescence: λex 407 nm; λem 563 nm in DMF

Safety Information

• European Hazard Symbols: Toxic (T)
• UN Number: 2811
• German water hazard class: 3
• Hazard Class: 6.1
• Packing Group: 3
• Risk Statements: 25-36/37/38
• Safety Statements: 26-45
• GHS Pictograms: GHS06
• GHS Signal Word: Danger
• GHS Hazard statements: H301-H315-H319-H335
• GHS Precautionary statements: P261-P301 + P310-P305 + P351 + P338
• Personal Protective Equipment: Eyeshields, Faceshields, Gloves, type P2 (EN 143) respirator cartridges
• RID/ADR: UN 2811 6.1/PG 3
• Storage Temperature: 2-8°C

Product Information

• Purity: ≥95.0% (HPCE)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C31H27N3O6S2

DETAILS

Sigma Aldrich - 56561

General description
Class of highly photostable, water soluble fluorescent labels with large Stoke′s shift, high QY in aqueous media and pH tolerance. Relatively low extinction coefficient (Ε～ >20,000 in EtOH)1.