N-(3-chlorophenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229676
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(Cl)ccc1
• Canonical SMILES: Clc1cccc(c1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H9ClN2S/c14-9-4-3-5-10(8-9)15-13-16-11-6-1-2-7-12(11)17-13/h1-8H,(H,15,16)
• InChIKey: MWVTUILXPUCSFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-chlorophenyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-(3-chlorophenyl)-1,3-benzothiazol-2-amine
• Synonyms: Benzothiazol-2-yl-(3-chloro-phenyl)-amine

Database IDs

• MDL Number: MFCD00114487
• PubChem SID: 164285586
• PubChem CID: 694588

CALCULATED PROPERTIES

• Acid pKa: 12.630834
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8407364
• LogD (pH = 7.4): 4.8416777
• Log P: 4.8416924
• Molar Refractivity: 69.893 cm^3
• Polarizability: 28.205341 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 173 - 175°C
• Hydrophobicity(logP): 5.375

Product Information

• Purity: 95%