N-(2,6-dimethylphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229635
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: c1(nc2c(s1)cccc2)Nc1c(cccc1C)C
• Canonical SMILES: Cc1cccc(c1Nc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C15H14N2S/c1-10-6-5-7-11(2)14(10)17-15-16-12-8-3-4-9-13(12)18-15/h3-9H,1-2H3,(H,16,17)
• InChIKey: BCQAXSNWOZRUNC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2,6-dimethylphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(2,6-dimethylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(2,6-dimethyl-phenyl)-amine

Database IDs

• CAS Number: 54708-13-3
• MDL Number: MFCD00613406
• PubChem SID: 164285545
• PubChem CID: 820171

CALCULATED PROPERTIES

• Acid pKa: 13.604783
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2635365
• LogD (pH = 7.4): 5.264478
• Log P: 5.26449
• Molar Refractivity: 75.1706 cm^3
• Polarizability: 29.912798 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 100 - 102°C
• Hydrophobicity(logP): 5.604

Product Information

• Purity: 95%