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

• ChemBase ID: 138172
• Molecular Formular: C17H19BrN2S
• Molecular Mass: 363.31516
• Monoisotopic Mass: 362.04523162
• SMILES: Cc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)N(C)C.[Br-]
• Canonical SMILES: Cc1ccc2c(c1)sc([n+]2C)c1ccc(cc1)N(C)C.[Br-]
• InChI: InChI=1S/C17H19N2S.BrH/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: WMPDQLXFSCRILT-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium bromide
• IUPAC Traditional name: 2-[4-(dimethylamino)phenyl]-3,6-dimethyl-1,3-benzothiazol-3-ium bromide
• Synonyms: 3,6-Dimethyl-2-(4-dimethylaminophenyl)benzothiazolium bromide

Database IDs

• CAS Number: 47070-04-2
• MDL Number: MFCD00012076
• PubChem SID: 162232430
• PubChem CID: 23192491

CALCULATED PROPERTIES

• H Acceptors: 1
• 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

PROPERTIES

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

• Purity: 95%
• Empirical Formula (Hill Notation): C17H19BrN2S