5-methyl-3-nitropyridin-2-ol

• ChemBase ID: 89921
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: n1c(c(cc(c1)C)[N+](=O)[O-])O
• Canonical SMILES: Cc1cnc(c(c1)[N+](=O)[O-])O
• InChI: InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)6(9)7-3-4/h2-3H,1H3,(H,7,9)
• InChIKey: QAINEQVHSHARMD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3-nitropyridin-2-ol
• IUPAC Traditional name: 5-methyl-3-nitropyridin-2-ol
• Synonyms: 2-Hydroxy-5-methyl-3-nitropyridine; 2-Hydroxy-5-methyl-3-nitropyridine; 5-Methyl-3-nitropyridin-2-ol; 2-Hydroxy-5-methyl-3-nitropyridine 98%; 5-methyl-3-nitropyridin-2-ol; 2-羟基-5-甲基-3-硝基吡啶

Database IDs

• CAS Number: 7464-14-4
• MDL Number: MFCD02070021
• PubChem SID: 162076776; 24879238
• PubChem CID: 345643

CALCULATED PROPERTIES

• Acid pKa: 9.040232
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.499748
• LogD (pH = 7.4): 1.4901978
• Log P: 1.4998711
• Molar Refractivity: 37.5572 cm^3
• Polarizability: 13.786222 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 °C (dec.)(lit.); 242-244°C; 247 - 249°C
• Hydrophobicity(logP): 1.451

Safety Information

• Storage Warning: Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 95%; 95+%; 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - 551910

Packaging
5, 25 g in glass bottle