methyl 5-bromo-2-methoxy-6-(methylamino)pyridine-3-carboxylate

• ChemBase ID: 45146
• Molecular Formular: C9H11BrN2O3
• Molecular Mass: 275.09924
• Monoisotopic Mass: 273.99530422
• SMILES: c1(c(nc(c(c1)Br)NC)OC)C(=O)OC
• Canonical SMILES: COC(=O)c1cc(Br)c(nc1OC)NC
• InChI: InChI=1S/C9H11BrN2O3/c1-11-7-6(10)4-5(9(13)15-3)8(12-7)14-2/h4H,1-3H3,(H,11,12)
• InChIKey: QIURZRMZTODMIT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-bromo-2-methoxy-6-(methylamino)pyridine-3-carboxylate
• IUPAC Traditional name: methyl 5-bromo-2-methoxy-6-(methylamino)pyridine-3-carboxylate
• Synonyms: Methyl 5-bromo-2-methoxy-6-(methylamino)nicotinate

Database IDs

• CAS Number: 187480-15-5
• MDL Number: MFCD12922704
• PubChem SID: 162049909
• PubChem CID: 10826224

CALCULATED PROPERTIES

• Acid pKa: 18.676762
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0317993
• LogD (pH = 7.4): 2.0318246
• Log P: 2.0318248
• Molar Refractivity: 60.8332 cm^3
• Polarizability: 22.381248 Å^3
• Polar Surface Area: 60.45 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128 - 130 °C; 128-130°C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%