1-[(4-isothiocyanatophenyl)methyl]-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium bromide

• ChemBase ID: 154980
• Molecular Formular: C23H18BrN3O2S
• Molecular Mass: 480.37692
• Monoisotopic Mass: 479.03030983
• SMILES: COc1ccc(cc1)c1cnc(o1)c1cc[n+](cc1)Cc1ccc(cc1)N=C=S.[Br-]
• Canonical SMILES: S=C=Nc1ccc(cc1)C[n+]1ccc(cc1)c1ncc(o1)c1ccc(cc1)OC.[Br-]
• InChI: InChI=1S/C23H18N3O2S.BrH/c1-27-21-8-4-18(5-9-21)22-14-24-23(28-22)19-10-12-26(13-11-19)15-17-2-6-20(7-3-17)25-16-29;/h2-14H,15H2,1H3;1H/q+1;/p-1
• InChIKey: DMAVLRVUKGJFEU-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-isothiocyanatophenyl)methyl]-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium bromide
• IUPAC Traditional name: 1-[(4-isothiocyanatophenyl)methyl]-4-[5-(4-methoxyphenyl)-1,3-oxazol-2-yl]pyridin-1-ium bromide
• Synonyms: N-(4-Isothiocyanatobenzyl)-4-[5-(4-methoxyphenyl)-2-oxazolyl]pyridinium bromide

Database IDs

• CAS Number: 155862-90-1
• MDL Number: MFCD08702670
• PubChem SID: 24864704; 162249118
• PubChem CID: 10005362

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 0.9347137
• LogD (pH = 7.4): 0.93472016
• Log P: 0.9347202
• Molar Refractivity: 129.0199 cm^3
• Polarizability: 46.500874 Å^3
• Polar Surface Area: 51.5 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λem 569 nm

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: -70°C

Product Information

• Purity: ≥98.0% (HPLC)
• Suitability: suitable for fluorescence
• Product Line: BioReagent
• Empirical Formula (Hill Notation): C23H18BrN3O2S

DETAILS

Sigma Aldrich - 39753

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 coefficient1.