3-methyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)diazen-1-yl]-1,3-thiazol-3-ium chloride

• ChemBase ID: 103709
• Molecular Formular: C19H17ClN4S
• Molecular Mass: 368.88308
• Monoisotopic Mass: 368.08624524
• SMILES: [Cl-].Cn1c2c(cccc2)c(/N=N/c2[n+](C)ccs2)c1c1ccccc1
• Canonical SMILES: C[n+]1ccsc1/N=N/c1c(c2ccccc2)n(c2c1cccc2)C.[Cl-]
• InChI: InChI=1S/C19H17N4S.ClH/c1-22-12-13-24-19(22)21-20-17-15-10-6-7-11-16(15)23(2)18(17)14-8-4-3-5-9-14;/h3-13H,1-2H3;1H/q+1;/p-1
• InChIKey: WMAVHUWINYPPKT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-2-[2-(1-methyl-2-phenyl-1H-indol-3-yl)diazen-1-yl]-1,3-thiazol-3-ium chloride
• IUPAC Traditional name: 3-methyl-2-[2-(1-methyl-2-phenylindol-3-yl)diazen-1-yl]-1,3-thiazol-3-ium chloride
• Synonyms: C.I. 11460; Basacryl Red GL; 3-Methyl-2[(1-methyl-2-phenyl-1H-indol-3-yl)azo]-thiazolium chloride; BASIC RED 29; Basic Red 29; Basacryl Red GL

Database IDs

• CAS Number: 42373-04-6
• EC Number: 255-785-4
• MDL Number: MFCD00013337
• PubChem SID: 24858344; 162090711
• PubChem CID: 6538348
• Color Index Number: 11460

CALCULATED PROPERTIES

• Acid pKa: 15.077059
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.579615
• LogD (pH = 7.4): 1.579615
• Log P: 1.579615
• Molar Refractivity: 111.8912 cm^3
• Polarizability: 39.356262 Å^3
• Polar Surface Area: 33.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Absorption Wavelength: λmax 511 nm

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• RTECS: XJ7050330
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• 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

• Purity: Dye Content ~20%
• Compostion: Dye content, 19%
• Empirical Formula (Hill Notation): C19H17ClN4S

DETAILS

MP Biomedicals - 02152631

Dye content: ~ 20%

Sigma Aldrich - 306525

Packaging
25 g in glass bottle