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

• ChemBase ID: 116306
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: n1c(sc2c1c(ccc2)CC)NCc1cnccc1
• Canonical SMILES: CCc1cccc2c1nc(s2)NCc1cccnc1
• InChI: InChI=1S/C15H15N3S/c1-2-12-6-3-7-13-14(12)18-15(19-13)17-10-11-5-4-8-16-9-11/h3-9H,2,10H2,1H3,(H,17,18)
• InChIKey: HRLPGMAFQFGGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11986766
• PubChem SID: 162101501
• PubChem CID: 33678373

CALCULATED PROPERTIES

• Acid pKa: 14.810395
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6579943
• LogD (pH = 7.4): 3.7342167
• Log P: 3.7352905
• Molar Refractivity: 78.8937 cm^3
• Polarizability: 30.901405 Å^3
• Polar Surface Area: 37.81 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 3.29

Product Information

• Purity: 95+%