4-(1,3-benzothiazol-2-yl)-N-methylaniline

• ChemBase ID: 154191
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: CNc1ccc(cc1)c1nc2ccccc2s1
• Canonical SMILES: CNc1ccc(cc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2S/c1-15-11-8-6-10(7-9-11)14-16-12-4-2-3-5-13(12)17-14/h2-9,15H,1H3
• InChIKey: FHJRKGXJBXPBGA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1,3-benzothiazol-2-yl)-N-methylaniline
• IUPAC Traditional name: 4-(1,3-benzothiazol-2-yl)-N-methylaniline
• Synonyms: 2-(4′-Methylaminophenyl)benzothiazole; BTA-1

Database IDs

• CAS Number: 439858-28-3
• MDL Number: MFCD04974146
• PubChem SID: 162248330; 24724428
• PubChem CID: 9837643

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.6051414
• LogD (pH = 7.4): 3.6109457
• Log P: 3.61102
• Molar Refractivity: 82.4241 cm^3
• Polarizability: 28.945406 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: DMSO: soluble ~10 mg/mL
• Apperance: yellow solid

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter
• Storage Temperature: 2-8°C

Pharmacology Properties

• Gene Information: human ... APP(351)

Product Information

• Purity: ≥98% (HPLC)
• Empirical Formula (Hill Notation): C14H12N2S

DETAILS

Sigma Aldrich - B9934

Biochem/physiol Actions
BTA-1 is a probe for β-amyloid aggregates; fluorescent thioflavin-T derivative; exhibits high affinity for amyloid deposits; displays 50-fold higher affinity than thioflavin-T; selectively stains cerebral plaques and cerebrovascular amyloid deposits in the brains of PS1/APP transgenic mice, as well as Aβ fibrils in postmortem brain tissue obtained from AD patients; crosses the blood brain barrier.