6-amino-5-nitropyridine-2-carboxylic acid

• ChemBase ID: 247661
• Molecular Formular: C6H5N3O4
• Molecular Mass: 183.1216
• Monoisotopic Mass: 183.02800566
• SMILES: [N+](=O)(c1c(nc(C(=O)O)cc1)N)[O-]
• Canonical SMILES: OC(=O)c1ccc(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C6H5N3O4/c7-5-4(9(12)13)2-1-3(8-5)6(10)11/h1-2H,(H2,7,8)(H,10,11)
• InChIKey: HVYVJNJMZVUYDH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-5-nitropyridine-2-carboxylic acid
• IUPAC Traditional name: 6-amino-5-nitropyridine-2-carboxylic acid
• Synonyms: 6-amino-5-nitropyridine-2-carboxylic acid

Database IDs

• MDL Number: MFCD16556246
• PubChem SID: 164303571
• PubChem CID: 53485466

CALCULATED PROPERTIES

• Acid pKa: 4.164908
• H Acceptors: 6
• H Donor: 2
• LogD (pH = 5.5): -0.29169148
• LogD (pH = 7.4): -1.9630986
• Log P: 1.1545224
• Molar Refractivity: 43.1239 cm^3
• Polarizability: 15.041245 Å^3
• Polar Surface Area: 122.03 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.157

Product Information

• Purity: 95%