2-chloro-6-methyl-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 814638
• Molecular Formular: C7H5ClN2O4
• Molecular Mass: 216.5786
• Monoisotopic Mass: 215.99378433
• SMILES: OC(=O)c1cc(c(nc1Cl)C)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(nc1C)Cl
• InChI: InChI=1S/C7H5ClN2O4/c1-3-5(10(13)14)2-4(7(11)12)6(8)9-3/h2H,1H3,(H,11,12)
• InChIKey: QHPBKHRZIKVYOV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methyl-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-methyl-5-nitropyridine-3-carboxylic acid
• Synonyms: 2-chloro-6-methyl-5-nitronicotinic acid

Database IDs

• CAS Number: 89692-60-4

CALCULATED PROPERTIES

• Polarizability: 17.653769 Å^3
• Polar Surface Area: 93.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• Acid pKa: 3.5807426
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -0.6051971
• LogD (pH = 7.4): -2.0409305
• Log P: 1.3087325
• Molar Refractivity: 47.9354 cm^3

PROPERTIES

Product Information

• Purity: 98%