2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium chloride

• ChemBase ID: 104707
• Molecular Formular: C17H19ClN2S
• Molecular Mass: 318.86416
• Monoisotopic Mass: 318.0957473
• SMILES: [Cl-].CN(C)c1ccc(cc1)c1[n+](C)c2c(s1)cc(C)cc2
• Canonical SMILES: Cc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)N(C)C.[Cl-]
• InChI: InChI=1S/C17H19N2S.ClH/c1-12-5-10-15-16(11-12)20-17(19(15)4)13-6-8-14(9-7-13)18(2)3;/h5-11H,1-4H3;1H/q+1;/p-1
• InChIKey: JADVWWSKYZXRGX-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium chloride
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium chloride
• Synonyms: Thioflavine T; Thioflavin T; C.I. 49005; Basic Yellow 1; THIOFLAVINE T; 2-(4-(Dimethylamino)phenyl)-3,6-dimethylbenzo[d]thiazol-3-ium chloride

Database IDs

• CAS Number: 2390-54-7
• EC Number: 219-228-9
• MDL Number: MFCD00011944
• Beilstein Number: 3922452
• PubChem SID: 24888976; 162091777; 24900146
• PubChem CID: 16953
• Color Index Number: 49005

CALCULATED PROPERTIES

• H Donor: 0
• LogD (pH = 5.5): 0.36783046
• LogD (pH = 7.4): 0.3709858
• Log P: 0.3710262
• Molar Refractivity: 97.1703 cm^3
• Polarizability: 34.588573 Å^3
• Polar Surface Area: 7.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 1

PROPERTIES

Safety Information

• Storage Condition: Room Temperature (15-30°C)
• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ~75% (CHNS); 95+%; Dye Content ~75%
• Grade: for microscopy (Fl., Hist.)
• Compostion: Dye content, ~75%
• Ignition Residue: ~7%
• Empirical Formula (Hill Notation): C17H19ClN2S

DETAILS

MP Biomedicals - 02156877

C.I. 49005
(Basic Yellow 1)
Dye content: ~ 75%

Sigma Aldrich - T3516

Packaging
5, 25 g in glass bottle
Application
Thioflavin T is a benzothiazole dye that increases in fluorescence upon binding to amyloid.1,2 Thioflavin T has been used in histology and for protein characterization.3

Sigma Aldrich - 88630

Other Notes
Stain for human reticulocytes for flow cytometric analysis1