6-amino-5-nitropyridine-3-sulfonic acid

• ChemBase ID: 262240
• Molecular Formular: C5H5N3O5S
• Molecular Mass: 219.1753
• Monoisotopic Mass: 218.99499128
• SMILES: S(=O)(=O)(c1cc([N+](=O)[O-])c(nc1)N)O
• Canonical SMILES: [O-][N+](=O)c1cc(cnc1N)S(=O)(=O)O
• InChI: InChI=1S/C5H5N3O5S/c6-5-4(8(9)10)1-3(2-7-5)14(11,12)13/h1-2H,(H2,6,7)(H,11,12,13)
• InChIKey: QUVFMPNHCPUDJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitropyridine-3-sulfonic acid
• IUPAC Traditional name: 6-amino-5-nitropyridine-3-sulfonic acid
• Synonyms: 6-amino-5-nitropyridine-3-sulfonic acid

Database IDs

• MDL Number: MFCD09702445
• PubChem SID: 164318150
• PubChem CID: 20324482

CALCULATED PROPERTIES

• Acid pKa: -4.8156276
• H Acceptors: 7
• H Donor: 2
• LogD (pH = 5.5): -2.0844395
• LogD (pH = 7.4): -2.0844033
• Log P: -2.3648686
• Molar Refractivity: 46.8622 cm^3
• Polarizability: 17.407677 Å^3
• Polar Surface Area: 139.1 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 317 - 319°C
• Hydrophobicity(logP): -4.003

Product Information

• Purity: 95%