N-[2-(propan-2-yl)phenyl]-1,3-benzothiazol-2-amine

• ChemBase ID: 229578
• Molecular Formular: C16H16N2S
• Molecular Mass: 268.37664
• Monoisotopic Mass: 268.10341952
• SMILES: c1(nc2c(s1)cccc2)Nc1c(C(C)C)cccc1
• Canonical SMILES: CC(c1ccccc1Nc1nc2c(s1)cccc2)C
• InChI: InChI=1S/C16H16N2S/c1-11(2)12-7-3-4-8-13(12)17-16-18-14-9-5-6-10-15(14)19-16/h3-11H,1-2H3,(H,17,18)
• InChIKey: NKOAAVFZUTYINQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-[2-(propan-2-yl)phenyl]-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(2-isopropylphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(2-isopropyl-phenyl)-amine

Database IDs

• MDL Number: MFCD02725635
• PubChem SID: 164285488
• PubChem CID: 2384551

CALCULATED PROPERTIES

• Acid pKa: 13.200194
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4817014
• LogD (pH = 7.4): 5.482644
• Log P: 5.4826565
• Molar Refractivity: 79.279 cm^3
• Polarizability: 31.837997 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 115 - 116°C
• Hydrophobicity(logP): 6.033

Product Information

• Purity: 95%