6-methyl-5-nitropyridin-2-ol

• ChemBase ID: 71092
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(ccc(c(n1)C)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1ccc(nc1C)O
• InChI: InChI=1S/C6H6N2O3/c1-4-5(8(10)11)2-3-6(9)7-4/h2-3H,1H3,(H,7,9)
• InChIKey: AJDDHNXZBGZBJN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-methyl-5-nitropyridin-2-ol
• IUPAC Traditional name: 6-methyl-5-nitropyridin-2-ol
• Synonyms: 6-Methyl-5-nitropyridin-2-ol; 6-Hydroxy-3-nitro-2-picoline; 6-Methyl-5-nitro-2-pyridone; 2-Hydroxy-6-methyl-5-nitropyridine; 6-Hydroxy-3-nitro-2-picoline; 6-Methyl-5-nitropyridin-2-ol; 6-Methyl-5-nitropyridin-2(1H)-one; 2-Hydroxy-6-methyl-5-nitropyridine; 2-羟基-6-甲基-5-硝基吡啶

Database IDs

• CAS Number: 28489-45-4
• MDL Number: MFCD00092010
• PubChem SID: 162036797
• PubChem CID: 543053

CALCULATED PROPERTIES

• Acid pKa: 9.14614
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.1177231
• LogD (pH = 7.4): 1.1102034
• Log P: 1.1178199
• Molar Refractivity: 37.1075 cm^3
• Polarizability: 13.785158 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233-236°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 98%