methyl 2-(5-bromo-4-methylpyridin-2-yl)acetate

• ChemBase ID: 807328
• Molecular Formular: C9H10BrNO2
• Molecular Mass: 244.0852
• Monoisotopic Mass: 242.98949057
• SMILES: C(C(=O)OC)c1ncc(c(c1)C)Br
• Canonical SMILES: Cc1cc(CC(=O)OC)ncc1Br
• InChI: InChI=1S/C9H10BrNO2/c1-6-3-7(4-9(12)13-2)11-5-8(6)10/h3,5H,4H2,1-2H3
• InChIKey: RLMUUJIRZJQFGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-bromo-4-methylpyridin-2-yl)acetate
• IUPAC Traditional name: methyl 2-(5-bromo-4-methylpyridin-2-yl)acetate
• Synonyms: (5-BROMO-4-METHYL-PYRIDIN-2-YL)-ACETIC ACID METHYL ESTER

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.2028823
• LogD (pH = 7.4): 2.207185
• Log P: 2.20724
• Molar Refractivity: 52.2698 cm^3
• Polarizability: 20.384926 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%