methyl 6-amino-5-nitropyridine-2-carboxylate

• ChemBase ID: 43887
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: [N+](=O)(c1c(nc(C(=O)OC)cc1)N)[O-]
• Canonical SMILES: COC(=O)c1ccc(c(n1)N)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O4/c1-14-7(11)4-2-3-5(10(12)13)6(8)9-4/h2-3H,1H3,(H2,8,9)
• InChIKey: KHLJLFCKRIFGCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-nitropyridine-2-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-nitropyridine-2-carboxylate
• Synonyms: Methyl 6-amino-5-nitro-2-pyridinecarboxylate; Methyl 6-amino-5-nitropyridine-2-carboxylate

Database IDs

• CAS Number: 538372-32-6
• MDL Number: MFCD12827782
• PubChem SID: 162048650
• PubChem CID: 12097746

CALCULATED PROPERTIES

• Acid pKa: 15.749361
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.3004146
• LogD (pH = 7.4): 1.3004165
• Log P: 1.3004165
• Molar Refractivity: 47.893 cm^3
• Polarizability: 17.068707 Å^3
• Polar Surface Area: 111.03 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 191 - 193 °C; 191-193°C

Safety Information

• Storage Warning: IRRITANT; Irritant/Store under Argon
• TSCA Listed: false

Product Information

• Purity: >95%