2-amino-5-methylpyridine-3-sulfonyl chloride

• ChemBase ID: 239390
• Molecular Formular: C6H7ClN2O2S
• Molecular Mass: 206.64998
• Monoisotopic Mass: 205.99167615
• SMILES: S(=O)(=O)(c1c(ncc(c1)C)N)Cl
• Canonical SMILES: Cc1cnc(c(c1)S(=O)(=O)Cl)N
• InChI: InChI=1S/C6H7ClN2O2S/c1-4-2-5(12(7,10)11)6(8)9-3-4/h2-3H,1H3,(H2,8,9)
• InChIKey: XMUBHWHROWEFIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-methylpyridine-3-sulfonyl chloride
• IUPAC Traditional name: 2-amino-5-methylpyridine-3-sulfonyl chloride
• Synonyms: 2-amino-5-methylpyridine-3-sulfonyl chloride

Database IDs

• MDL Number: MFCD19200217
• PubChem SID: 164295300
• PubChem CID: 18948787

CALCULATED PROPERTIES

• Acid pKa: 17.79252
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.97996086
• LogD (pH = 7.4): 0.98081845
• Log P: 0.98082936
• Molar Refractivity: 48.1504 cm^3
• Polarizability: 18.492155 Å^3
• Polar Surface Area: 73.05 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.155

Product Information

• Purity: 95%