4-methyl-3-nitropyridin-2-ol

• ChemBase ID: 67987
• Molecular Formular: C6H6N2O3
• Molecular Mass: 154.12344
• Monoisotopic Mass: 154.03784206
• SMILES: c1(c(c(ccn1)C)[N+](=O)[O-])O
• Canonical SMILES: [O-][N+](=O)c1c(C)ccnc1O
• InChI: InChI=1S/C6H6N2O3/c1-4-2-3-7-6(9)5(4)8(10)11/h2-3H,1H3,(H,7,9)
• InChIKey: HZCWTTHQRMHIIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-nitropyridin-2-ol
• IUPAC Traditional name: 4-methyl-3-nitropyridin-2-ol
• Synonyms: 4-Methyl-3-nitro-2-pyridone; 2-Hydroxy-4-methyl-3-nitropyridine; 2-Hydroxy-4-methyl-3-nitropyridine; 4-Methyl-3-nitropyridin-2-ol; 2-羟基-3-硝基-4-甲基吡啶; 2-羟基-4-甲基-3-硝基吡啶

Database IDs

• CAS Number: 21901-18-8
• MDL Number: MFCD00010689
• Beilstein Number: 139125
• PubChem SID: 162033719; 24857427
• PubChem CID: 345370

CALCULATED PROPERTIES

• Acid pKa: 8.737065
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.4996237
• LogD (pH = 7.4): 1.4806656
• Log P: 1.4998711
• Molar Refractivity: 37.5572 cm^3
• Polarizability: 13.786487 Å^3
• Polar Surface Area: 76.26 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 229-232 °C; 229-232 °C(lit.); 229-232°C

Safety Information

• Storage Warning: IRRITANT; Irritant
• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36
• TSCA Listed: false
• 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+%; 97%; 98%
• Grade: purum
• Empirical Formula (Hill Notation): C6H6N2O3

DETAILS

Sigma Aldrich - 290114

Packaging
5 g in glass bottle