2-(2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}diazen-1-yl)-6-methoxy-3-methyl-1,3-benzothiazol-3-ium methyl sulfate

• ChemBase ID: 158699
• Molecular Formular: C20H26N4O6S2
• Molecular Mass: 482.57364
• Monoisotopic Mass: 482.12937657
• SMILES: CCN(CCO)c1ccc(cc1)/N=N/c1[n+](c2ccc(cc2s1)OC)C.COS(=O)(=O)[O-]
• Canonical SMILES: COS(=O)(=O)[O-].OCCN(c1ccc(cc1)/N=N/c1sc2c([n+]1C)ccc(c2)OC)CC
• InChI: InChI=1S/C19H23N4O2S.CH4O4S/c1-4-23(11-12-24)15-7-5-14(6-8-15)20-21-19-22(2)17-10-9-16(25-3)13-18(17)26-19;1-5-6(2,3)4/h5-10,13,24H,4,11-12H2,1-3H3;1H3,(H,2,3,4)/q+1;/p-1
• InChIKey: MHOFGBJTSNWTDT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}diazen-1-yl)-6-methoxy-3-methyl-1,3-benzothiazol-3-ium methyl sulfate
• IUPAC Traditional name: 2-(2-{4-[ethyl(2-hydroxyethyl)amino]phenyl}diazen-1-yl)-6-methoxy-3-methyl-1,3-benzothiazol-3-ium methyl sulfate(1-)
• Synonyms: Basic Blue 41

Database IDs

• CAS Number: 12270-13-2
• EC Number: 235-546-0
• MDL Number: MFCD00013334
• PubChem SID: 162252835; 24859470
• PubChem CID: 83008
• Color Index Number: 11105

CALCULATED PROPERTIES

• Acid pKa: 15.579251
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.43175745
• LogD (pH = 7.4): 0.4320097
• Log P: 0.43201292
• Molar Refractivity: 118.9388 cm^3
• Polarizability: 40.548527 Å^3
• Polar Surface Area: 61.3 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 617 nm

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-37/39
• 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

Product Information

• Compostion: Dye content, 40%
• Empirical Formula (Hill Notation): C20H26N4O6S2

DETAILS

Sigma Aldrich - 324825

Packaging
25 g in glass bottle