2-methanesulfonylpyridin-4-amine hydrochloride

• ChemBase ID: 245531
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: S(=O)(=O)(c1cc(N)ccn1)C.Cl
• Canonical SMILES: Nc1ccnc(c1)S(=O)(=O)C.Cl
• InChI: InChI=1S/C6H8N2O2S.ClH/c1-11(9,10)6-4-5(7)2-3-8-6;/h2-4H,1H3,(H2,7,8);1H
• InChIKey: BOLUXGZIDYUGPP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonylpyridin-4-amine hydrochloride
• IUPAC Traditional name: 2-methanesulfonylpyridin-4-amine hydrochloride
• Synonyms: 2-methanesulfonylpyridin-4-amine hydrochloride

Database IDs

• MDL Number: MFCD23144084
• PubChem SID: 164301441
• PubChem CID: 71757732

CALCULATED PROPERTIES

• Acid pKa: 19.397007
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.6386699
• LogD (pH = 7.4): -0.63858753
• Log P: -0.6385865
• Molar Refractivity: 42.9186 cm^3
• Polarizability: 16.607254 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C
• Hydrophobicity(logP): 0.19

Product Information

• Purity: 95%