N-(4-ethoxyphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229810
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c1(nc2c(s1)cccc2)Nc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C15H14N2OS/c1-2-18-12-9-7-11(8-10-12)16-15-17-13-5-3-4-6-14(13)19-15/h3-10H,2H2,1H3,(H,16,17)
• InChIKey: QUFFMFMGOVRDIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-ethoxyphenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(4-ethoxyphenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(4-ethoxy-phenyl)-amine

Database IDs

• CAS Number: 6634-87-3
• MDL Number: MFCD02944081
• PubChem SID: 164285720
• PubChem CID: 234497

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.4358163
• LogD (pH = 7.4): 4.436772
• Log P: 4.4367843
• Molar Refractivity: 76.3 cm^3
• Polarizability: 30.714357 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true
• Acid pKa: 13.548703

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C
• Hydrophobicity(logP): 5.076

Product Information

• Purity: 95%