4-methoxy-7-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116322
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: c12nc(sc1c(ccc2OC)C)NCc1cnccc1
• Canonical SMILES: COc1ccc(c2c1nc(s2)NCc1cccnc1)C
• InChI: InChI=1S/C15H15N3OS/c1-10-5-6-12(19-2)13-14(10)20-15(18-13)17-9-11-4-3-7-16-8-11/h3-8H,9H2,1-2H3,(H,17,18)
• InChIKey: YRJPMLYAQIYONX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methoxy-7-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• IUPAC Traditional name: 4-methoxy-7-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine
• Synonyms: 4-methoxy-7-methyl-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

Database IDs

• MDL Number: MFCD11986773
• PubChem SID: 162101513
• PubChem CID: 33678397

CALCULATED PROPERTIES

• Acid pKa: 15.402855
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0586178
• LogD (pH = 7.4): 3.132013
• Log P: 3.1330507
• Molar Refractivity: 80.7559 cm^3
• Polarizability: 31.563118 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.77

Product Information

• Purity: 95+%