3-methyl-5-nitropyridin-2-ol

• ChemBase ID: 67864
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(cc(cn1)[N+](=O)[O-])C)O
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C)O
• InChI: InChI=1S/C6H6N2O3/c1-4-2-5(8(10)11)3-7-6(4)9/h2-3H,1H3,(H,7,9)
• InChIKey: FPTYZBDNBMVYCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 21901-34-8
• EC Number: 244-647-9
• MDL Number: MFCD00238863; MFCD03095073
• Beilstein Number: 126949
• PubChem SID: 162033599
• PubChem CID: 89097

CALCULATED PROPERTIES

• Acid pKa: 9.432672
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4998211
• LogD (pH = 7.4): 1.495914
• Log P: 1.4998711
• Molar Refractivity: 37.5572 cm^3
• Polarizability: 13.784713 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 228-231°C; 228-232 °C
• Hydrophobicity(logP): 1.401

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi); Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 22-37/38-41; 36/37/38
• Safety Statements: 26-37; 26-37/39
• TSCA Listed: false; 否
• GHS Pictograms: GHS05; GHS07
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H315-H318-H335; H315-H319-H335
• GHS Precautionary statements: P261-P280-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Storage Temperature: 2-8°C

Product Information

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

DETAILS

Sigma Aldrich - 736953

Packaging
1, 5 g in glass bottle