6-(methylamino)-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 247656
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: c1([N+](=O)[O-])cc(C(=O)O)cnc1NC
• Canonical SMILES: CNc1ncc(cc1[N+](=O)[O-])C(=O)O
• InChI: InChI=1S/C7H7N3O4/c1-8-6-5(10(13)14)2-4(3-9-6)7(11)12/h2-3H,1H3,(H,8,9)(H,11,12)
• InChIKey: LRPDEULCJPOZLY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-(methylamino)-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-(methylamino)-5-nitropyridine-3-carboxylic acid
• Synonyms: 6-(methylamino)-5-nitropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD21911436
• PubChem SID: 164303566
• PubChem CID: 19921522

CALCULATED PROPERTIES

• Acid pKa: 3.773322
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.66105634
• LogD (pH = 7.4): -2.205616
• Log P: 1.0703762
• Molar Refractivity: 48.9893 cm^3
• Polarizability: 16.833897 Å^3
• Polar Surface Area: 108.04 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.384

Product Information

• Purity: 95%