methyl 3-(5-bromo-3-methoxypyridin-2-yl)prop-2-enoate

• ChemBase ID: 800440
• Molecular Formular: C10H10BrNO3
• Molecular Mass: 272.0953
• Monoisotopic Mass: 270.98440519
• SMILES: C(=O)(OC)C=Cc1ncc(cc1OC)Br
• Canonical SMILES: COC(=O)C=Cc1ncc(cc1OC)Br
• InChI: InChI=1S/C10H10BrNO3/c1-14-9-5-7(11)6-12-8(9)3-4-10(13)15-2/h3-6H,1-2H3
• InChIKey: LWYALCCHDRNHDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5-bromo-3-methoxypyridin-2-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(5-bromo-3-methoxypyridin-2-yl)prop-2-enoate
• Synonyms: Methyl 3-(5-bromo-3-methoxypyridin-2-yl)acrylate

Database IDs

• CAS Number: 1138443-99-8

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.1417215
• LogD (pH = 7.4): 2.1423752
• Log P: 2.1423836
• Molar Refractivity: 59.311 cm^3
• Polarizability: 22.835524 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%