N-benzyl-7-chloro-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 116298
• Molecular Formular: C15H13ClN2S
• Molecular Mass: 288.79512
• Monoisotopic Mass: 288.04879711
• SMILES: c12c(nc(s1)NCc1ccccc1)c(ccc2Cl)C
• Canonical SMILES: Cc1ccc(c2c1nc(s2)NCc1ccccc1)Cl
• InChI: InChI=1S/C15H13ClN2S/c1-10-7-8-12(16)14-13(10)18-15(19-14)17-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: IUUHAXNPMMUPBF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-7-chloro-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-7-chloro-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-7-chloro-4-methyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD09743204
• PubChem SID: 162101544
• PubChem CID: 45496410

CALCULATED PROPERTIES

• Acid pKa: 14.89728
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.1088915
• LogD (pH = 7.4): 5.1123943
• Log P: 5.112439
• Molar Refractivity: 81.2544 cm^3
• Polarizability: 31.832077 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.642

Product Information

• Purity: 95+%