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

• ChemBase ID: 155000
• Molecular Formular: C19H18BrN3O2S
• Molecular Mass: 432.33412
• Monoisotopic Mass: 431.03030983
• SMILES: COc1ccc(cc1)c1cnc(o1)c1cc[n+](cc1)CCCN=C=S.[Br-]
• Canonical SMILES: COc1ccc(cc1)c1cnc(o1)c1cc[n+](cc1)CCCN=C=S.[Br-]
• InChI: InChI=1S/C19H18N3O2S.BrH/c1-23-17-5-3-15(4-6-17)18-13-21-19(24-18)16-7-11-22(12-8-16)10-2-9-20-14-25;/h3-8,11-13H,2,9-10H2,1H3;1H/q+1;/p-1
• InChIKey: UWIWYJHLIMRTOL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08277013
• PubChem SID: 162249138; 24882103
• PubChem CID: 16217598

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): -0.8534988
• LogD (pH = 7.4): -0.85349333
• Log P: -0.8534933
• Molar Refractivity: 111.5699 cm^3
• Polarizability: 40.602592 Å^3
• Polar Surface Area: 51.5 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Fluorescence: λex 399 nm; λem 560 nm in 0.1 M phosphate pH 7.0

Safety Information

• European Hazard Symbols: Harmful (Xn)
• 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: ≥90% (HPCE)
• Empirical Formula (Hill Notation): C19H18BrN3O2S

DETAILS

Sigma Aldrich - 61253

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.