5-bromo-4-methyl-3-nitropyridin-2-ol

• ChemBase ID: 87751
• Molecular Formular: C6H5BrN2O3
• Molecular Mass: 233.0195
• Monoisotopic Mass: 231.94835403
• SMILES: n1c(c(c(c(c1)Br)C)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(O)ncc(c1C)Br
• InChI: InChI=1S/C6H5BrN2O3/c1-3-4(7)2-8-6(10)5(3)9(11)12/h2H,1H3,(H,8,10)
• InChIKey: QXPNHVCGSASGIX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromo-4-methyl-3-nitropyridin-2-ol
• IUPAC Traditional name: 5-bromo-4-methyl-3-nitropyridin-2-ol
• Synonyms: 5-Bromo-4-methyl-3-nitropyridin-2-ol; 5-Bromo-2-hydroxy-4-methyl-3-nitropyridine 98%

Database IDs

• CAS Number: 228410-90-0
• MDL Number: MFCD06659520
• PubChem SID: 162074791
• PubChem CID: 21706517

CALCULATED PROPERTIES

• Acid pKa: 8.066535
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.267468
• LogD (pH = 7.4): 2.185523
• Log P: 2.2686238
• Molar Refractivity: 46.1842 cm^3
• Polarizability: 16.871216 Å^3
• Polar Surface Area: 78.94 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 240-243°C

Safety Information

• Storage Warning: Harmful/Irritant/Keep Cold