6-methanesulfonylpyridin-3-amine

• ChemBase ID: 51370
• Molecular Formular: C6H8N2O2S
• Molecular Mass: 172.20492
• Monoisotopic Mass: 172.03064851
• SMILES: S(=O)(=O)(c1ncc(N)cc1)C
• Canonical SMILES: Nc1ccc(nc1)S(=O)(=O)C
• InChI: InChI=1S/C6H8N2O2S/c1-11(9,10)6-3-2-5(7)4-8-6/h2-4H,7H2,1H3
• InChIKey: IAQVUJPCFHWOGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methanesulfonylpyridin-3-amine
• IUPAC Traditional name: 6-methanesulfonylpyridin-3-amine
• Synonyms: 6-(Methylsulfonyl)-3-pyridinamine; 6-(methylsulfonyl)pyridin-3-amine

Database IDs

• CAS Number: 187143-22-2
• MDL Number: MFCD09941635
• PubChem SID: 162056133
• PubChem CID: 20038977

CALCULATED PROPERTIES

• Acid pKa: 19.47225
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6385865
• LogD (pH = 7.4): -0.6385865
• Log P: -0.6385865
• Molar Refractivity: 42.9186 cm^3
• Polarizability: 16.610886 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 171 - 173°C; 175 - 177 °C; 175-177°C
• Hydrophobicity(logP): 0.19

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%; 95%