methyl 6-amino-5-methoxypyridine-3-carboxylate

• ChemBase ID: 802848
• Molecular Formular: C8H10N2O3
• Molecular Mass: 182.1766
• Monoisotopic Mass: 182.06914219
• SMILES: O(C(=O)c1cc(c(nc1)N)OC)C
• Canonical SMILES: COC(=O)c1cnc(c(c1)OC)N
• InChI: InChI=1S/C8H10N2O3/c1-12-6-3-5(8(11)13-2)4-10-7(6)9/h3-4H,1-2H3,(H2,9,10)
• InChIKey: BUEPHLMDJNETDF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 6-amino-5-methoxypyridine-3-carboxylate
• IUPAC Traditional name: methyl 6-amino-5-methoxypyridine-3-carboxylate
• Synonyms: METHYL 6-AMINO-5-METHOXYNICOTINATE

Database IDs

• CAS Number: 365413-06-5

CALCULATED PROPERTIES

• Acid pKa: 18.731255
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.31890458
• LogD (pH = 7.4): 0.36626965
• Log P: 0.36691067
• Molar Refractivity: 47.4035 cm^3
• Polarizability: 17.577326 Å^3
• Polar Surface Area: 74.44 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%