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

• ChemBase ID: 55270
• Molecular Formular: C7H10ClN3O3
• Molecular Mass: 219.6256
• Monoisotopic Mass: 219.04106888
• SMILES: [N+](=O)(c1cnc(NCCO)cc1)[O-].Cl
• Canonical SMILES: OCCNc1ccc(cn1)[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H9N3O3.ClH/c11-4-3-8-7-2-1-6(5-9-7)10(12)13;/h1-2,5,11H,3-4H2,(H,8,9);1H
• InChIKey: JAIFVGWHVYBSNH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(5-nitropyridin-2-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(5-nitropyridin-2-yl)amino]ethanol hydrochloride
• Synonyms: 2-[(5-Nitropyridin-2-yl)amino]ethanol hydrochloride

Database IDs

• CAS Number: 25948-12-3
• MDL Number: MFCD13857410
• PubChem SID: 162060033
• PubChem CID: 54758982

CALCULATED PROPERTIES

• Acid pKa: 15.584629
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.072398745
• LogD (pH = 7.4): 0.07268754
• Log P: 0.072691225
• Molar Refractivity: 48.0254 cm^3
• Polarizability: 16.849998 Å^3
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false