(5-methanesulfonylpyridin-2-yl)methanamine

• ChemBase ID: 798871
• Molecular Formular: C7H10N2O2S
• Molecular Mass: 186.2315
• Monoisotopic Mass: 186.04629857
• SMILES: C(N)c1ncc(cc1)S(=O)(=O)C
• Canonical SMILES: NCc1ccc(cn1)S(=O)(=O)C
• InChI: InChI=1S/C7H10N2O2S/c1-12(10,11)7-3-2-6(4-8)9-5-7/h2-3,5H,4,8H2,1H3
• InChIKey: XEHNFWVIZMCCBK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (5-methanesulfonylpyridin-2-yl)methanamine
• IUPAC Traditional name: (5-methanesulfonylpyridin-2-yl)methanamine
• Synonyms: (5-(methylsulfonyl)pyridin-2-yl)methanamine

Database IDs

• CAS Number: 848185-40-0

CALCULATED PROPERTIES

• Acid pKa: 19.608337
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -3.5732038
• LogD (pH = 7.4): -1.8788326
• Log P: -1.1968777
• Molar Refractivity: 45.8559 cm^3
• Polarizability: 18.798487 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%