5,6-dimethyl-4-nitropyridine-2-carboxylic acid

• ChemBase ID: 77801
• Molecular Formular: C8H8N2O4
• Molecular Mass: 196.16012
• Monoisotopic Mass: 196.04840675
• SMILES: n1c(cc(c(c1C)C)[N+](=O)[O-])C(=O)O
• Canonical SMILES: [O-][N+](=O)c1cc(nc(c1C)C)C(=O)O
• InChI: InChI=1S/C8H8N2O4/c1-4-5(2)9-6(8(11)12)3-7(4)10(13)14/h3H,1-2H3,(H,11,12)
• InChIKey: TWBAMLWBCMMKCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5,6-dimethyl-4-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 5,6-dimethyl-4-nitropyridine-2-carboxylic acid
• Synonyms: 5,6-Dimethyl-4-nitropicolinic acid; 5,6-Dimethyl-4-nitropyridine-2-carboxylic acid

Database IDs

• CAS Number: 501357-46-6
• PubChem SID: 162042666
• PubChem CID: 323301

CALCULATED PROPERTIES

• Acid pKa: 3.7556489
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.5003431
• LogD (pH = 7.4): -1.9543953
• Log P: 1.3837824
• Molar Refractivity: 47.7427 cm^3
• Polarizability: 17.333456 Å^3
• Polar Surface Area: 96.01 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant