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

• ChemBase ID: 229862
• Molecular Formular: C13H8Cl2N2S
• Molecular Mass: 295.18702
• Monoisotopic Mass: 293.97852463
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(c(cc1)Cl)Cl
• Canonical SMILES: Clc1ccc(cc1Cl)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C13H8Cl2N2S/c14-9-6-5-8(7-10(9)15)16-13-17-11-3-1-2-4-12(11)18-13/h1-7H,(H,16,17)
• InChIKey: DWSXBYLHFRVNOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD03478324
• PubChem SID: 164285772
• PubChem CID: 3435577

CALCULATED PROPERTIES

• Acid pKa: 12.504359
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.4447803
• LogD (pH = 7.4): 5.4457216
• Log P: 5.445737
• Molar Refractivity: 74.6978 cm^3
• Polarizability: 30.09588 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Melting Point: 161 - 163°C
• Hydrophobicity(logP): 5.988

Product Information

• Purity: 95%