methyl 2-[(5-nitropyridin-2-yl)sulfanyl]acetate

• ChemBase ID: 51366
• Molecular Formular: C8H8N2O4S
• Molecular Mass: 228.22512
• Monoisotopic Mass: 228.02047775
• SMILES: [N+](=O)(c1cnc(SCC(=O)OC)cc1)[O-]
• Canonical SMILES: COC(=O)CSc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C8H8N2O4S/c1-14-8(11)5-15-7-3-2-6(4-9-7)10(12)13/h2-4H,5H2,1H3
• InChIKey: QXAOASNYIXQYQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-[(5-nitropyridin-2-yl)sulfanyl]acetate
• IUPAC Traditional name: methyl 2-[(5-nitropyridin-2-yl)sulfanyl]acetate
• Synonyms: Methyl 2-[(5-nitro-2-pyridinyl)sulfanyl]acetate

Database IDs

• MDL Number: MFCD15200563
• PubChem SID: 162056129
• PubChem CID: 28748612

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.2307755
• LogD (pH = 7.4): 1.2307757
• Log P: 1.2307757
• Molar Refractivity: 55.2995 cm^3
• Polarizability: 20.782728 Å^3
• Polar Surface Area: 85.01 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93 °C; 91-93°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%