N-benzyl-5-methoxy-1,3-benzothiazol-2-amine

• ChemBase ID: 114657
• Molecular Formular: C15H14N2OS
• Molecular Mass: 270.34946
• Monoisotopic Mass: 270.08268408
• SMILES: c1(nc2c(s1)ccc(c2)OC)NCc1ccccc1
• Canonical SMILES: COc1ccc2c(c1)nc(s2)NCc1ccccc1
• InChI: InChI=1S/C15H14N2OS/c1-18-12-7-8-14-13(9-12)17-15(19-14)16-10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H,16,17)
• InChIKey: ZEIIQWUVDVGXOK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162106964
• PubChem CID: 7208982

CALCULATED PROPERTIES

• Acid pKa: 14.581083
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8291042
• LogD (pH = 7.4): 3.8371975
• Log P: 3.8373017
• Molar Refractivity: 77.8716 cm^3
• Polarizability: 30.708858 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.749

Product Information

• Purity: 95+%