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

• ChemBase ID: 116297
• Molecular Formular: C16H16N2OS
• Molecular Mass: 284.37604
• Monoisotopic Mass: 284.09833414
• SMILES: c12nc(sc1c(ccc2OC)C)NCc1ccccc1
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCc1ccccc1)C
• InChI: InChI=1S/C16H16N2OS/c1-11-8-9-13(19-2)14-15(11)20-16(18-14)17-10-12-6-4-3-5-7-12/h3-9H,10H2,1-2H3,(H,17,18)
• InChIKey: WQLNYROZZUNCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107082
• PubChem CID: 52416498

CALCULATED PROPERTIES

• Acid pKa: 15.473264
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 4.3488436
• LogD (pH = 7.4): 4.3506994
• Log P: 4.3507233
• Molar Refractivity: 82.9128 cm^3
• Polarizability: 32.477253 Å^3
• Polar Surface Area: 34.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.006

Product Information

• Purity: 95+%