N-benzyl-1,3-benzothiazol-2-amine

• ChemBase ID: 116289
• Molecular Formular: C14H12N2S
• Molecular Mass: 240.32348
• Monoisotopic Mass: 240.07211939
• SMILES: c1(nc2c(s1)cccc2)NCc1ccccc1
• Canonical SMILES: c1ccc(cc1)CNc1nc2c(s1)cccc2
• InChI: InChI=1S/C14H12N2S/c1-2-6-11(7-3-1)10-15-14-16-12-8-4-5-9-13(12)17-14/h1-9H,10H2,(H,15,16)
• InChIKey: WCTMSMWBZPBBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-benzyl-1,3-benzothiazol-2-amine
• IUPAC Traditional name: N-benzyl-1,3-benzothiazol-2-amine
• Synonyms: N-benzyl-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD00439634
• PubChem SID: 162101189
• PubChem CID: 617555

CALCULATED PROPERTIES

• Acid pKa: 14.49306
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.992116
• LogD (pH = 7.4): 3.994937
• Log P: 3.994973
• Molar Refractivity: 71.4084 cm^3
• Polarizability: 28.222315 Å^3
• Polar Surface Area: 24.92 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.75

Product Information

• Purity: 95+%