methyl 8-methoxyquinoline-2-carboxylate

• ChemBase ID: 292991
• Molecular Formular: C12H11NO3
• Molecular Mass: 217.22064
• Monoisotopic Mass: 217.07389322
• SMILES: COC(=O)c1nc2c(cccc2OC)cc1
• Canonical SMILES: COC(=O)c1ccc2c(n1)c(OC)ccc2
• InChI: InChI=1S/C12H11NO3/c1-15-10-5-3-4-8-6-7-9(12(14)16-2)13-11(8)10/h3-7H,1-2H3
• InChIKey: YNRMQTUOOLBRHW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-methoxyquinoline-2-carboxylate
• IUPAC Traditional name: methyl 8-methoxyquinoline-2-carboxylate
• Synonyms: Methyl 8-methoxyquinoline-2-carboxylate

Database IDs

• CAS Number: 78224-47-2
• PubChem SID: 180678522
• PubChem CID: 12336162

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.162555
• LogD (pH = 7.4): 2.1625564
• Log P: 2.1625564
• Molar Refractivity: 58.0958 cm^3
• Polarizability: 23.891916 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%