N-benzyl-5-chloro-4-methyl-1,3-benzothiazol-2-amine

• ChemBase ID: 116300
• Molecular Formular: C15H13ClN2S
• Molecular Mass: 288.79512
• Monoisotopic Mass: 288.04879711
• SMILES: n1c(sc2c1c(c(cc2)Cl)C)NCc1ccccc1
• Canonical SMILES: Clc1ccc2c(c1C)nc(s2)NCc1ccccc1
• InChI: InChI=1S/C15H13ClN2S/c1-10-12(16)7-8-13-14(10)18-15(19-13)17-9-11-5-3-2-4-6-11/h2-8H,9H2,1H3,(H,17,18)
• InChIKey: YWQKFNGRFQUNTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-5-chloro-4-methyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-5-chloro-4-methyl-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-5-chloro-4-methyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD09743205
• PubChem SID: 162100904
• PubChem CID: 42281696

CALCULATED PROPERTIES

• Acid pKa: 14.963172
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 5.108887
• LogD (pH = 7.4): 5.1123943
• Log P: 5.112439
• Molar Refractivity: 81.2544 cm^3
• Polarizability: 31.8122 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Partition Coefficient: 4.64

Product Information

• Purity: 95+%