methyl 2-(5-bromopyridin-3-yl)acetate

• ChemBase ID: 289821
• Molecular Formular: C8H8BrNO2
• Molecular Mass: 230.05862
• Monoisotopic Mass: 228.9738405
• SMILES: COC(=O)Cc1cc(Br)cnc1
• Canonical SMILES: COC(=O)Cc1cncc(c1)Br
• InChI: InChI=1S/C8H8BrNO2/c1-12-8(11)3-6-2-7(9)5-10-4-6/h2,4-5H,3H2,1H3
• InChIKey: GHJJIFVFBRAMEB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(5-bromopyridin-3-yl)acetate
• IUPAC Traditional name: methyl 2-(5-bromopyridin-3-yl)acetate
• Synonyms: Methyl 2-(5-bromopyridin-3-yl)acetate

Database IDs

• CAS Number: 118650-08-1
• PubChem SID: 180675352
• PubChem CID: 23398394

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.3060797
• LogD (pH = 7.4): 1.3079445
• Log P: 1.3079684
• Molar Refractivity: 47.6006 cm^3
• Polarizability: 18.649746 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%