6-bromo-2-nitropyridin-3-ol

• ChemBase ID: 288538
• Molecular Formular: C5H3BrN2O3
• Molecular Mass: 218.99292
• Monoisotopic Mass: 217.93270397
• SMILES: Oc1ccc(Br)nc1[N+](=O)[O-]
• Canonical SMILES: Brc1ccc(c(n1)[N+](=O)[O-])O
• InChI: InChI=1S/C5H3BrN2O3/c6-4-2-1-3(9)5(7-4)8(10)11/h1-2,9H
• InChIKey: GSGNTVQLHGOEMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-nitropyridin-3-ol
• IUPAC Traditional name: 6-bromo-2-nitropyridin-3-ol
• Synonyms: 6-Bromo-2-nitropyridin-3-ol

Database IDs

• CAS Number: 443956-08-9
• PubChem SID: 180674069
• PubChem CID: 21873808

CALCULATED PROPERTIES

• Acid pKa: 5.5126743
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6778679
• LogD (pH = 7.4): 0.57340723
• Log P: 1.9607245
• Molar Refractivity: 40.981 cm^3
• Polarizability: 15.215726 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%