methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate

• ChemBase ID: 113019
• Molecular Formular: C8H9BrN2O2
• Molecular Mass: 245.07326
• Monoisotopic Mass: 243.98473954
• SMILES: c1(C(=O)OC)cc(c(nc1)NC)Br
• Canonical SMILES: COC(=O)c1cnc(c(c1)Br)NC
• InChI: InChI=1S/C8H9BrN2O2/c1-10-7-6(9)3-5(4-11-7)8(12)13-2/h3-4H,1-2H3,(H,10,11)
• InChIKey: LWZLFWKXJCZVIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate
• Synonyms: methyl 5-bromo-6-(methylamino)pyridine-3-carboxylate

Database IDs

• PubChem SID: 162106855
• PubChem CID: 68757990

CALCULATED PROPERTIES

• Acid pKa: 19.078686
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.5932716
• LogD (pH = 7.4): 1.5950164
• Log P: 1.5950387
• Molar Refractivity: 54.0565 cm^3
• Polarizability: 19.810446 Å^3
• Polar Surface Area: 51.22 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127 °C

Product Information

• Purity: >97%