5-nitropyridine-2-thiol

• ChemBase ID: 40796
• Molecular Formular: C5H4N2O2S
• Molecular Mass: 156.16246
• Monoisotopic Mass: 155.99934838
• SMILES: c1(cnc(S)cc1)[N+](=O)[O-]
• Canonical SMILES: Sc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C5H4N2O2S/c8-7(9)4-1-2-5(10)6-3-4/h1-3H,(H,6,10)
• InChIKey: BHQUBONFIYNJDA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-nitropyridine-2-thiol
• IUPAC Traditional name: 5-nitropyridine-2-thiol
• Synonyms: 2-Mercapto-5-nitropyridine; 5-Nitropyridine-2-thiol; 5-Nitro-2-pyridinethiol

Database IDs

• CAS Number: 2127-09-5
• MDL Number: MFCD00030890
• PubChem SID: 162045559
• PubChem CID: 2763652

CALCULATED PROPERTIES

• Acid pKa: 6.585888
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3503056
• LogD (pH = 7.4): 0.60203695
• Log P: 1.3832223
• Molar Refractivity: 39.5491 cm^3
• Polarizability: 14.416456 Å^3
• Polar Surface Area: 58.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 169 - 171°C; 169 - 173 °C; 169-173°C
• Hydrophobicity(logP): -0.389

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%; 95%