4-ethoxy-N-(pyridin-3-ylmethyl)-1,3-benzothiazol-2-amine

• ChemBase ID: 116308
• Molecular Formular: C15H15N3OS
• Molecular Mass: 285.3641
• Monoisotopic Mass: 285.09358312
• SMILES: n1c(sc2c1c(OCC)ccc2)NCc1cnccc1
• Canonical SMILES: CCOc1cccc2c1nc(s2)NCc1cccnc1
• InChI: InChI=1S/C15H15N3OS/c1-2-19-12-6-3-7-13-14(12)18-15(20-13)17-10-11-5-4-8-16-9-11/h3-9H,2,10H2,1H3,(H,17,18)
• InChIKey: ORFNBYBFKUBIAS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986767
• PubChem SID: 162100972
• PubChem CID: 33678376

CALCULATED PROPERTIES

• Acid pKa: 15.00349
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9033294
• LogD (pH = 7.4): 2.9754164
• Log P: 2.9764373
• Molar Refractivity: 80.4633 cm^3
• Polarizability: 31.642393 Å^3
• Polar Surface Area: 47.04 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.81

Product Information

• Purity: 95+%