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

• ChemBase ID: 229690
• Molecular Formular: C13H9ClN2S
• Molecular Mass: 260.74196
• Monoisotopic Mass: 260.01749698
• SMILES: c1(nc2c(s1)cccc2)Nc1ccc(Cl)cc1
• Canonical SMILES: Clc1ccc(cc1)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H9ClN2S/c14-9-5-7-10(8-6-9)15-13-16-11-3-1-2-4-12(11)17-13/h1-8H,(H,15,16)
• InChIKey: SKQQXSUIQRSKIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 6276-78-4
• MDL Number: MFCD03152613
• PubChem SID: 164285600
• PubChem CID: 234666

CALCULATED PROPERTIES

• Acid pKa: 12.835854
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.8407307
• LogD (pH = 7.4): 4.8416786
• Log P: 4.8416924
• Molar Refractivity: 69.893 cm^3
• Polarizability: 28.194632 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.375

Product Information

• Purity: 95%