ethyl 3-(2-chloropyridin-3-yl)prop-2-enoate

• ChemBase ID: 800428
• Molecular Formular: C10H10ClNO2
• Molecular Mass: 211.6449
• Monoisotopic Mass: 211.04000625
• SMILES: C(=O)(OCC)C=Cc1c(nccc1)Cl
• Canonical SMILES: CCOC(=O)C=Cc1cccnc1Cl
• InChI: InChI=1S/C10H10ClNO2/c1-2-14-9(13)6-5-8-4-3-7-12-10(8)11/h3-7H,2H2,1H3
• InChIKey: AXJQCHYUAHBXAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-chloropyridin-3-yl)prop-2-enoate
• IUPAC Traditional name: ethyl 3-(2-chloropyridin-3-yl)prop-2-enoate
• Synonyms: 3-(2-Chloro-pyridin-3-yl)-acrylic acid ethyl ester

Database IDs

• CAS Number: 104830-08-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.4786575
• LogD (pH = 7.4): 2.4786708
• Log P: 2.478671
• Molar Refractivity: 56.2868 cm^3
• Polarizability: 21.19022 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%; 98%