3-bromo-5-nitropyridin-2-ol

• ChemBase ID: 51052
• Molecular Formular: C5H3BrN2O3
• Molecular Mass: 218.99292
• Monoisotopic Mass: 217.93270397
• SMILES: c1(c(cc(cn1)[N+](=O)[O-])Br)O
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)Br)O
• InChI: InChI=1S/C5H3BrN2O3/c6-4-1-3(8(10)11)2-7-5(4)9/h1-2H,(H,7,9)
• InChIKey: KWSOHRDMTWDAOI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-5-nitropyridin-2-ol
• IUPAC Traditional name: 3-bromo-5-nitropyridin-2-ol
• Synonyms: 3-bromo-5-nitropyridin-2-ol; 3-Bromo-5-nitropyridin-2-ol; 3-Bromo-2-hydroxy-5-nitropyridine

Database IDs

• CAS Number: 15862-33-6
• MDL Number: MFCD03840431; MFCD01117226
• PubChem SID: 162055815
• PubChem CID: 613279

CALCULATED PROPERTIES

• Acid pKa: 7.625514
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7520139
• LogD (pH = 7.4): 1.556589
• Log P: 1.7552024
• Molar Refractivity: 40.1388 cm^3
• Polarizability: 15.169682 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 209 - 211°C; 214-218°C
• Hydrophobicity(logP): 1.58

Safety Information

• Storage Warning: IRRITANT, KEEP COLD; Irritant/Keep Cold/Store under Argon
• TSCA Listed: false

Product Information

• Purity: 95%; 98%