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

• ChemBase ID: 800439
• Molecular Formular: C10H11NO3
• Molecular Mass: 193.19924
• Monoisotopic Mass: 193.07389322
• SMILES: C(=O)(OC)C=Cc1cncc(c1)OC
• Canonical SMILES: COC(=O)C=Cc1cncc(c1)OC
• InChI: InChI=1S/C10H11NO3/c1-13-9-5-8(6-11-7-9)3-4-10(12)14-2/h3-7H,1-2H3
• InChIKey: WRAKFCLGWVROJC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1000896-01-4

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.1009928
• LogD (pH = 7.4): 1.1394514
• Log P: 1.13997
• Molar Refractivity: 52.1353 cm^3
• Polarizability: 19.924173 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%