methyl 2-amino-5-nitropyridine-3-carboxylate

• ChemBase ID: 289145
• Molecular Formular: C7H7N3O4
• Molecular Mass: 197.14818
• Monoisotopic Mass: 197.04365572
• SMILES: O=C(OC)c1c(N)ncc([N+](=O)[O-])c1
• Canonical SMILES: COC(=O)c1cc(cnc1N)[N+](=O)[O-]
• InChI: InChI=1S/C7H7N3O4/c1-14-7(11)5-2-4(10(12)13)3-9-6(5)8/h2-3H,1H3,(H2,8,9)
• InChIKey: OUMPFIBIUJBCAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-amino-5-nitropyridine-3-carboxylate
• IUPAC Traditional name: methyl 2-amino-5-nitropyridine-3-carboxylate
• Synonyms: Methyl 2-amino-5-nitronicotinate; 2-amino-5-nitronicotinic acid methyl ester

Database IDs

• CAS Number: 88312-64-5
• PubChem SID: 180674676
• PubChem CID: 13063488

CALCULATED PROPERTIES

• Acid pKa: 16.489794
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 1.1145648
• LogD (pH = 7.4): 1.1145661
• Log P: 1.1145661
• Molar Refractivity: 47.2608 cm^3
• Polarizability: 17.061823 Å^3
• Polar Surface Area: 108.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 97%