2-[(3-chloro-5-nitropyridin-2-yl)amino]ethan-1-ol

• ChemBase ID: 43467
• Molecular Formular: C7H8ClN3O3
• Molecular Mass: 217.60972
• Monoisotopic Mass: 217.02541881
• SMILES: [N+](=O)(c1cc(c(nc1)NCCO)Cl)[O-]
• Canonical SMILES: OCCNc1ncc(cc1Cl)[N+](=O)[O-]
• InChI: InChI=1S/C7H8ClN3O3/c8-6-3-5(11(13)14)4-10-7(6)9-1-2-12/h3-4,12H,1-2H2,(H,9,10)
• InChIKey: HUUGGYPTLGOYRG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(3-chloro-5-nitropyridin-2-yl)amino]ethan-1-ol
• IUPAC Traditional name: 2-[(3-chloro-5-nitropyridin-2-yl)amino]ethanol
• Synonyms: 2-[(3-Chloro-5-nitro-2-pyridinyl)amino]-1-ethanol

Database IDs

• MDL Number: MFCD12025906
• PubChem SID: 162048230
• PubChem CID: 45588249

CALCULATED PROPERTIES

• Acid pKa: 15.4486685
• H Acceptors: 5
• H Donor: 2
• LogD (pH = 5.5): 0.6767303
• LogD (pH = 7.4): 0.6767358
• Log P: 0.6767359
• Molar Refractivity: 52.8302 cm^3
• Polarizability: 18.839926 Å^3
• Polar Surface Area: 90.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141 °C; 139-141°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%