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

• ChemBase ID: 309843
• Molecular Formular: C7H9N3O3
• Molecular Mass: 183.16466
• Monoisotopic Mass: 183.06439116
• SMILES: [N+](=O)(c1c(nccc1)NCCO)[O-]
• Canonical SMILES: OCCNc1ncccc1[N+](=O)[O-]
• InChI: InChI=1S/C7H9N3O3/c11-5-4-9-7-6(10(12)13)2-1-3-8-7/h1-3,11H,4-5H2,(H,8,9)
• InChIKey: KSBCSRCDLQUKSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 50798-38-4
• MDL Number: MFCD00848071

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.7225753
• LogD (pH = 7.4): 0.72268975
• Log P: 0.72269124
• Molar Refractivity: 47.0212 cm^3
• Polarizability: 16.852362 Å^3
• Polar Surface Area: 88.29 Å^2