2-amino-5-chloropyridine-3-sulfonamide

• ChemBase ID: 53807
• Molecular Formular: C5H6ClN3O2S
• Molecular Mass: 207.63804
• Monoisotopic Mass: 206.98692513
• SMILES: S(=O)(=O)(c1c(ncc(c1)Cl)N)N
• Canonical SMILES: Clc1cnc(c(c1)S(=O)(=O)N)N
• InChI: InChI=1S/C5H6ClN3O2S/c6-3-1-4(12(8,10)11)5(7)9-2-3/h1-2H,(H2,7,9)(H2,8,10,11)
• InChIKey: SUXWIRGLOFKIRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-chloropyridine-3-sulfonamide
• IUPAC Traditional name: 2-amino-5-chloropyridine-3-sulfonamide
• Synonyms: 2-Amino-5-chloro-pyridine-3-sulfonic acid amide; 2-amino-5-chloro-3-pyridinesulphonamide; 2-amino-5-chloropyridine-3-sulfonamide

Database IDs

• CAS Number: 163137-44-8
• MDL Number: MFCD03086211
• PubChem SID: 162058570
• PubChem CID: 2779673

CALCULATED PROPERTIES

• Acid pKa: 9.156146
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.26892003
• LogD (pH = 7.4): -0.2755008
• Log P: -0.2688196
• Molar Refractivity: 45.8777 cm^3
• Polarizability: 17.915552 Å^3
• Polar Surface Area: 99.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 226 - 228°C
• Hydrophobicity(logP): -1.837

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%