2-methanesulfonyl-3-nitropyridine

• ChemBase ID: 51369
• Molecular Formular: C6H6N2O4S
• Molecular Mass: 202.18784
• Monoisotopic Mass: 202.00482768
• SMILES: c1(S(=O)(=O)C)c([N+](=O)[O-])cccn1
• Canonical SMILES: [O-][N+](=O)c1cccnc1S(=O)(=O)C
• InChI: InChI=1S/C6H6N2O4S/c1-13(11,12)6-5(8(9)10)3-2-4-7-6/h2-4H,1H3
• InChIKey: STJMXSFTAWNECC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methanesulfonyl-3-nitropyridine
• IUPAC Traditional name: 2-methanesulfonyl-3-nitropyridine
• Synonyms: 2-(Methylsulfonyl)-3-nitropyridine

Database IDs

• CAS Number: 56825-29-7
• MDL Number: MFCD16140367
• PubChem SID: 162056132
• PubChem CID: 12234437

CALCULATED PROPERTIES

• Acid pKa: 19.200098
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 0.13032365
• LogD (pH = 7.4): 0.13032365
• Log P: 0.13032365
• Molar Refractivity: 45.5429 cm^3
• Polarizability: 17.484982 Å^3
• Polar Surface Area: 92.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 107 - 109 °C; 107-109°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%