2-[({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]aniline

• ChemBase ID: 14023
• Molecular Formular: C15H15N3S
• Molecular Mass: 269.3647
• Monoisotopic Mass: 269.0986685
• SMILES: n12c(nc(c1)CSc1c(cccc1)N)cccc2C
• Canonical SMILES: Nc1ccccc1SCc1cn2c(n1)cccc2C
• InChI: InChI=1S/C15H15N3S/c1-11-5-4-8-15-17-12(9-18(11)15)10-19-14-7-3-2-6-13(14)16/h2-9H,10,16H2,1H3
• InChIKey: JICUJUBWALVWFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]aniline
• IUPAC Traditional name: 2-[({5-methylimidazo[1,2-a]pyridin-2-yl}methyl)sulfanyl]aniline
• Synonyms: 2-(5-Methyl-imidazo[1,2-a]pyridin-2-ylmethylsulfanyl)-phenylamine

Database IDs

• MDL Number: MFCD01464884
• PubChem SID: 160977330
• PubChem CID: 3122810

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.6216635
• LogD (pH = 7.4): 2.2338142
• Log P: 2.2530131
• Molar Refractivity: 82.7834 cm^3
• Polarizability: 30.682674 Å^3
• Polar Surface Area: 43.32 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false