1-(3-methoxyphenyl)-2-(pyridin-3-yl)ethane-1,2-dione

• ChemBase ID: 804753
• Molecular Formular: C14H11NO3
• Molecular Mass: 241.24204
• Monoisotopic Mass: 241.07389322
• SMILES: C(=O)(C(=O)c1cnccc1)c1cc(ccc1)OC
• Canonical SMILES: COc1cccc(c1)C(=O)C(=O)c1cccnc1
• InChI: InChI=1S/C14H11NO3/c1-18-12-6-2-4-10(8-12)13(16)14(17)11-5-3-7-15-9-11/h2-9H,1H3
• InChIKey: UZZWEDIEWRHCKB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-methoxyphenyl)-2-(pyridin-3-yl)ethane-1,2-dione
• IUPAC Traditional name: 1-(3-methoxyphenyl)-2-(pyridin-3-yl)ethane-1,2-dione
• Synonyms: 1-(3-METHOXYPHENYL)-2-(PYRIDIN-3-YL)ETHANE-1,2-DIONE

Database IDs

• CAS Number: 40061-32-3

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 1.8655229
• LogD (pH = 7.4): 1.869334
• Log P: 1.8693829
• Molar Refractivity: 66.3791 cm^3
• Polarizability: 25.323965 Å^3
• Polar Surface Area: 56.26 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%