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

• ChemBase ID: 297428
• Molecular Formular: C11H12BrNO3
• Molecular Mass: 286.12188
• Monoisotopic Mass: 285.00005525
• SMILES: CCOC(=O)/C=C/c1cc(cnc1OC)Br
• Canonical SMILES: CCOC(=O)/C=C/c1cc(Br)cnc1OC
• InChI: InChI=1S/C11H12BrNO3/c1-3-16-10(14)5-4-8-6-9(12)7-13-11(8)15-2/h4-7H,3H2,1-2H3
• InChIKey: YEQTUBXMMANUMB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(5-bromo-2-methoxypyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(5-bromo-2-methoxypyridin-3-yl)prop-2-enoate
• Synonyms: 3-(5-Bromo-2-methoxy-3-pyridyl)acrylic acid ethyl ester; Ethyl 3-(5-bromo-2-methoxy-3-pyridyl)acrylate; 3-(5-溴-2-甲氧基-3-吡啶基)丙烯酸乙酯

Database IDs

• MDL Number: MFCD07781177
• PubChem SID: 180682959
• PubChem CID: 42553148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8599734
• LogD (pH = 7.4): 2.859988
• Log P: 2.859988
• Molar Refractivity: 64.8202 cm^3
• Polarizability: 24.645437 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• TSCA Listed: 否