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

• ChemBase ID: 814536
• Molecular Formular: C6H5N3O5
• Molecular Mass: 199.121
• Monoisotopic Mass: 199.02292028
• SMILES: OC(=O)c1cc(c(nc1O)N)[N+](=O)[O-]
• Canonical SMILES: [O-][N+](=O)c1cc(C(=O)O)c(nc1N)O
• InChI: InChI=1S/C6H5N3O5/c7-4-3(9(13)14)1-2(6(11)12)5(10)8-4/h1H,(H,11,12)(H3,7,8,10)
• InChIKey: KUDVMWJEBXXYCB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-amino-2-hydroxy-5-nitropyridine-3-carboxylic acid
• IUPAC Traditional name: 6-amino-2-hydroxy-5-nitropyridine-3-carboxylic acid
• Synonyms: 6-amino-2-hydroxy-5-nitronicotinic acid

Database IDs

• CAS Number: 138042-36-1

CALCULATED PROPERTIES

• Acid pKa: 3.4896977
• H Acceptors: 7
• H Donor: 3
• LogD (pH = 5.5): -0.2920961
• LogD (pH = 7.4): -1.6748902
• Log P: 1.7095643
• Molar Refractivity: 44.7861 cm^3
• Polarizability: 15.75215 Å^3
• Polar Surface Area: 139.58 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%