2-[(5-nitropyridin-2-yl)oxy]ethan-1-ol

• ChemBase ID: 81130
• Molecular Formular: C7H8N2O4
• Molecular Mass: 184.14942
• Monoisotopic Mass: 184.04840675
• SMILES: [N+](=O)(c1cnc(cc1)OCCO)[O-]
• Canonical SMILES: OCCOc1ccc(cn1)[N+](=O)[O-]
• InChI: InChI=1S/C7H8N2O4/c10-3-4-13-7-2-1-6(5-8-7)9(11)12/h1-2,5,10H,3-4H2
• InChIKey: KESQFSZFUCZCEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-nitropyridin-2-yl)oxy]ethan-1-ol
• IUPAC Traditional name: 2-[(5-nitropyridin-2-yl)oxy]ethanol
• Synonyms: 2-(5-Nitropyridin-2-yloxy)ethanol; 2-[(5-nitro-2-pyridyl)oxy]ethan-1-ol; 2-[(5-Nitropyridin-2-yl)oxy]ethan-1-ol; 2-(2-Hydroxyethoxy)-5-nitropyridine; 2-(2-Hydroxyethoxy)-5-nitropyridine; 2-(5-Nitro-2-pyridyloxy)ethanol; 2-(5-硝基-2-吡啶氧基)乙醇

Database IDs

• CAS Number: 143071-39-0
• EC Number: 000-000-0
• MDL Number: MFCD00052642
• Beilstein Number: 150856
• PubChem SID: 162068249
• PubChem CID: 587937

CALCULATED PROPERTIES

• Acid pKa: 15.098974
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 0.44224182
• LogD (pH = 7.4): 0.44224182
• Log P: 0.44224182
• Molar Refractivity: 43.2906 cm^3
• Polarizability: 16.429338 Å^3
• Polar Surface Area: 85.49 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 112-114°C; 112-114°C

Safety Information

• Storage Warning: Irritant/Store under Argon
• TSCA Listed: 否

Product Information

• Purity: 97%; 98%