methyl 3-(5,6-dimethoxypyridin-2-yl)prop-2-enoate

• ChemBase ID: 800441
• Molecular Formular: C11H13NO4
• Molecular Mass: 223.22522
• Monoisotopic Mass: 223.0844579
• SMILES: C(=O)(OC)C=Cc1nc(c(cc1)OC)OC
• Canonical SMILES: COC(=O)C=Cc1ccc(c(n1)OC)OC
• InChI: InChI=1S/C11H13NO4/c1-14-9-6-4-8(12-11(9)16-3)5-7-10(13)15-2/h4-7H,1-3H3
• InChIKey: CCEYCRIDTIMCDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-(5,6-dimethoxypyridin-2-yl)prop-2-enoate
• IUPAC Traditional name: methyl 3-(5,6-dimethoxypyridin-2-yl)prop-2-enoate
• Synonyms: Methyl 3-(5,6-dimethoxypyridin-2-yl)acrylate

Database IDs

• CAS Number: 1138444-25-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8102753
• LogD (pH = 7.4): 1.8104155
• Log P: 1.8104173
• Molar Refractivity: 58.4649 cm^3
• Polarizability: 22.472448 Å^3
• Polar Surface Area: 57.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%