N-(3-chloro-4-methylphenyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 229577
• Molecular Formular: C14H11ClN2S
• Molecular Mass: 274.76854
• Monoisotopic Mass: 274.03314704
• SMILES: c1(nc2c(s1)cccc2)Nc1cc(c(cc1)C)Cl
• Canonical SMILES: Cc1ccc(cc1Cl)Nc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H11ClN2S/c1-9-6-7-10(8-11(9)15)16-14-17-12-4-2-3-5-13(12)18-14/h2-8H,1H3,(H,16,17)
• InChIKey: KOKNHIGKSUUWCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00115421
• PubChem SID: 164285487
• PubChem CID: 694154

CALCULATED PROPERTIES

• Acid pKa: 13.052591
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.354153
• LogD (pH = 7.4): 5.3551006
• Log P: 5.3551135
• Molar Refractivity: 74.9342 cm^3
• Polarizability: 29.96983 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 5.874

Product Information

• Purity: 95%