methyl 3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate

• ChemBase ID: 799897
• Molecular Formular: C9H7BrClNO2
• Molecular Mass: 276.51438
• Monoisotopic Mass: 274.93486815
• SMILES: C(=O)(OC)C=Cc1c(nc(cc1)Br)Cl
• Canonical SMILES: COC(=O)C=Cc1ccc(nc1Cl)Br
• InChI: InChI=1S/C9H7BrClNO2/c1-14-8(13)5-3-6-2-4-7(10)12-9(6)11/h2-5H,1H3
• InChIKey: HABAMKVCMCFJDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(6-bromo-2-chloropyridin-3-yl)prop-2-enoate
• Synonyms: Methyl 3-(6-bromo-2-chloropyridin-3-yl)acrylate

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0961378
• LogD (pH = 7.4): 3.0961378
• Log P: 3.0961378
• Molar Refractivity: 60.0032 cm^3
• Polarizability: 22.356733 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%