4-aminopyridine-3-sulfonic acid

• ChemBase ID: 78549
• Molecular Formular: C5H6N2O3S
• Molecular Mass: 174.17774
• Monoisotopic Mass: 174.00991306
• SMILES: n1cc(c(cc1)N)S(=O)(=O)O
• Canonical SMILES: Nc1ccncc1S(=O)(=O)O
• InChI: InChI=1S/C5H6N2O3S/c6-4-1-2-7-3-5(4)11(8,9)10/h1-3H,(H2,6,7)(H,8,9,10)
• InChIKey: VOMYEVOVADPHCK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-aminopyridine-3-sulfonic acid
• IUPAC Traditional name: 4-aminopyridine-3-sulfonic acid
• Synonyms: 4-Aminopyridin-3-ylsulphonic acid; 4-AMINOPYRIDINE-3-SULFONIC ACID

Database IDs

• CAS Number: 29452-57-1
• MDL Number: MFCD04114242
• PubChem SID: 162043312
• PubChem CID: 2762922

CALCULATED PROPERTIES

• Acid pKa: -4.2225895
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): -3.0547469
• LogD (pH = 7.4): -3.093016
• Log P: -3.0541456
• Molar Refractivity: 39.224 cm^3
• Polarizability: 15.296538 Å^3
• Polar Surface Area: 93.28 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%