2-[(3-nitropyridin-2-yl)amino]ethan-1-ol hydrochloride

• ChemBase ID: 55268
• Molecular Formular: C7H10ClN3O3
• Molecular Mass: 219.6256
• Monoisotopic Mass: 219.04106888
• SMILES: [N+](=O)(c1c(nccc1)NCCO)[O-].Cl
• Canonical SMILES: OCCNc1ncccc1[N+](=O)[O-].Cl
• InChI: InChI=1S/C7H9N3O3.ClH/c11-5-4-9-7-6(10(12)13)2-1-3-8-7;/h1-3,11H,4-5H2,(H,8,9);1H
• InChIKey: LKSYUGJENGNIPC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-nitropyridin-2-yl)amino]ethan-1-ol hydrochloride
• IUPAC Traditional name: 2-[(3-nitropyridin-2-yl)amino]ethanol hydrochloride
• Synonyms: 2-[(3-Nitropyridin-2-yl)amino]ethanol hydrochloride

Database IDs

• MDL Number: MFCD19442230
• PubChem SID: 162060031
• PubChem CID: 56604465

CALCULATED PROPERTIES

• Acid pKa: 14.721371
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7218756
• LogD (pH = 7.4): 0.7226809
• Log P: 0.72269124
• Molar Refractivity: 48.0254 cm^3
• Polarizability: 16.852362 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