2-amino-5-nitropyridine-3-carboxylic acid

• ChemBase ID: 246735
• Molecular Formular: C6H5N3O4
• Molecular Mass: 183.1216
• Monoisotopic Mass: 183.02800566
• SMILES: [N+](=O)(c1cc(c(nc1)N)C(=O)O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cnc(c(c1)C(=O)O)N
• InChI: InChI=1S/C6H5N3O4/c7-5-4(6(10)11)1-3(2-8-5)9(12)13/h1-2H,(H2,7,8)(H,10,11)
• InChIKey: OVKURXPJUDVKKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-amino-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 2-amino-5-nitropyridine-3-carboxylic acid
• Synonyms: 2-amino-5-nitropyridine-3-carboxylic acid

Database IDs

• MDL Number: MFCD03427671
• PubChem SID: 164302645
• PubChem CID: 2734435

CALCULATED PROPERTIES

• Acid pKa: 4.241051
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.512399
• LogD (pH = 7.4): -2.2372522
• Log P: 0.76867205
• Molar Refractivity: 43.4959 cm^3
• Polarizability: 15.034552 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 239 - 241°C
• Hydrophobicity(logP): 0.647

Product Information

• Purity: 95%