4-methanesulfonylpyridin-3-amine hydrochloride

• ChemBase ID: 235318
• Molecular Formular: C6H9ClN2O2S
• Molecular Mass: 208.66586
• Monoisotopic Mass: 208.00732622
• SMILES: S(=O)(=O)(c1c(N)cncc1)C.Cl
• Canonical SMILES: Nc1cnccc1S(=O)(=O)C.Cl
• InChI: InChI=1S/C6H8N2O2S.ClH/c1-11(9,10)6-2-3-8-4-5(6)7;/h2-4H,7H2,1H3;1H
• InChIKey: SLUYZBILGJUJJA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methanesulfonylpyridin-3-amine hydrochloride
• IUPAC Traditional name: 4-methanesulfonylpyridin-3-amine hydrochloride
• Synonyms: 4-methanesulfonylpyridin-3-amine hydrochloride

Database IDs

• MDL Number: MFCD22056401
• PubChem SID: 164291228
• PubChem CID: 71755481

CALCULATED PROPERTIES

• Acid pKa: 19.659771
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.2330933
• LogD (pH = 7.4): -1.2330446
• Log P: -1.233044
• Molar Refractivity: 42.6051 cm^3
• Polarizability: 16.606308 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.19

Product Information

• Purity: 95%