N-(3,5-dimethylphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229637
• Molecular Formular: C15H14N2S
• Molecular Mass: 254.35006
• Monoisotopic Mass: 254.08776946
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(cc(c1)C)C
• Canonical SMILES: Cc1cc(C)cc(c1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H14N2S/c1-10-7-11(2)9-12(8-10)16-15-17-13-5-3-4-6-14(13)18-15/h3-9H,1-2H3,(H,16,17)
• InChIKey: MRBQNWXDWJGUIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3,5-dimethylphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(3,5-dimethylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(3,5-dimethyl-phenyl)-amine

Database IDs

• MDL Number: MFCD02724838
• PubChem SID: 164285547
• PubChem CID: 2360866

CALCULATED PROPERTIES

• Acid pKa: 13.245986
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.2635303
• LogD (pH = 7.4): 5.2644777
• Log P: 5.26449
• Molar Refractivity: 75.1706 cm^3
• Polarizability: 29.912386 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.604

Product Information

• Purity: 95%