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

• ChemBase ID: 14390
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(c2c(c(ccc2)N)C)nc2c(s1)cccc2
• Canonical SMILES: Nc1cccc(c1C)c1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2S/c1-9-10(5-4-6-11(9)15)14-16-12-7-2-3-8-13(12)17-14/h2-8H,15H2,1H3
• InChIKey: BJDZJFVKBZFUDI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1,3-benzothiazol-2-yl)-2-methylaniline
• IUPAC Traditional name: 3-(1,3-benzothiazol-2-yl)-2-methylaniline
• Synonyms: 3-Benzothiazol-2-yl-2-methyl-phenylamine

Database IDs

• MDL Number: MFCD00579124
• PubChem SID: 160977697
• PubChem CID: 721019

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.817825
• LogD (pH = 7.4): 3.8226752
• Log P: 3.8227375
• Molar Refractivity: 81.9719 cm^3
• Polarizability: 28.870106 Å^3
• Polar Surface Area: 38.91 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false