[2-(3-methanesulfonylphenoxy)pyridin-3-yl]methanamine

• ChemBase ID: 278563
• Molecular Formular: C13H14N2O3S
• Molecular Mass: 278.32686
• Monoisotopic Mass: 278.07251332
• SMILES: S(=O)(=O)(c1cc(Oc2c(CN)cccn2)ccc1)C
• Canonical SMILES: NCc1cccnc1Oc1cccc(c1)S(=O)(=O)C
• InChI: InChI=1S/C13H14N2O3S/c1-19(16,17)12-6-2-5-11(8-12)18-13-10(9-14)4-3-7-15-13/h2-8H,9,14H2,1H3
• InChIKey: SZLPAGGXVKZWNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3-methanesulfonylphenoxy)pyridin-3-yl]methanamine
• IUPAC Traditional name: [2-(3-methanesulfonylphenoxy)pyridin-3-yl]methanamine
• Synonyms: [2-(3-methanesulfonylphenoxy)pyridin-3-yl]methanamine

Database IDs

• MDL Number: MFCD12536314
• PubChem SID: 164334473
• PubChem CID: 43806815

CALCULATED PROPERTIES

• Acid pKa: 19.676184
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8436401
• LogD (pH = 7.4): -0.21948902
• Log P: 0.8163951
• Molar Refractivity: 72.9324 cm^3
• Polarizability: 29.108072 Å^3
• Polar Surface Area: 82.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.054

Product Information

• Purity: 95%