4-hydroxy-6-methyl-3-nitro-1,2-dihydropyridin-2-one

• ChemBase ID: 89069
• Molecular Formular: C6H6N2O4
• Molecular Mass: 170.12284
• Monoisotopic Mass: 170.03275668
• SMILES: [nH]1c(cc(c(c1=O)[N+](=O)[O-])O)C
• Canonical SMILES: [O-][N+](=O)c1c(O)cc([nH]c1=O)C
• InChI: InChI=1S/C6H6N2O4/c1-3-2-4(9)5(8(11)12)6(10)7-3/h2H,1H3,(H2,7,9,10)
• InChIKey: QIKWTNPFTOEELW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-hydroxy-6-methyl-3-nitro-1,2-dihydropyridin-2-one
• IUPAC Traditional name: 4-hydroxy-6-methyl-3-nitro-1H-pyridin-2-one
• Synonyms: 4-Hydroxy-6-methyl-3-nitro-2-pyridone; 4-Hydroxy-6-methyl-3-nitro-2-pyridone; 2,4-Dihydroxy-6-methyl-3-nitropyridine; 4-Hydroxy-6-Methyl-3-nitropyridin-2(1H)-one; 4-羟基-6-甲基-3-硝基-2-吡啶酮

Database IDs

• CAS Number: 4966-90-9
• EC Number: 000-000-0
• MDL Number: MFCD00167612
• Beilstein Number: 1529425
• PubChem SID: 162075955; 24877636
• PubChem CID: 54685619

CALCULATED PROPERTIES

• Acid pKa: 7.044124
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.421981
• LogD (pH = 7.4): -0.9340788
• Log P: -0.4097907
• Molar Refractivity: 41.0462 cm^3
• Polarizability: 14.505568 Å^3
• Polar Surface Area: 92.47 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: >250°C dec.; 293-296 °C(lit.)

Safety Information

• European Hazard Symbols: Irritant (Xi)
• German water hazard class: 3
• Risk Statements: 36/37/38
• Safety Statements: 26-36; 26-37
• TSCA Listed: 否
• GHS Pictograms: GHS07
• GHS Signal Word: Warning
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305 + P351 + P338; P261-P305+P351+P338-P302+P352-P321-P405-P501A
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Gloves

Product Information

• Purity: 97%; 98%
• Empirical Formula (Hill Notation): C6H6N2O4

DETAILS

Sigma Aldrich - 529001

Packaging
25 g in glass bottle