ethyl 5-bromo-2,6-dimethylpyridine-3-carboxylate

• ChemBase ID: 814041
• Molecular Formular: C10H12BrNO2
• Molecular Mass: 258.11178
• Monoisotopic Mass: 257.00514063
• SMILES: O(C(=O)c1cc(c(nc1C)C)Br)CC
• Canonical SMILES: CCOC(=O)c1cc(Br)c(nc1C)C
• InChI: InChI=1S/C10H12BrNO2/c1-4-14-10(13)8-5-9(11)7(3)12-6(8)2/h5H,4H2,1-3H3
• InChIKey: HKWNMDYFLCCFMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-bromo-2,6-dimethylpyridine-3-carboxylate
• IUPAC Traditional name: ethyl 5-bromo-2,6-dimethylpyridine-3-carboxylate
• Synonyms: ethyl 5-bromo-2,6-dimethylnicotinate

Database IDs

• CAS Number: 698356-46-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1435132
• LogD (pH = 7.4): 2.1473026
• Log P: 2.1473513
• Molar Refractivity: 57.4808 cm^3
• Polarizability: 22.104847 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%