ethyl 7-methoxy-2-methylquinoline-3-carboxylate

• ChemBase ID: 811445
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1(cc2c(cc1)cc(c(n2)C)C(=O)OCC)OC
• Canonical SMILES: CCOC(=O)c1cc2ccc(cc2nc1C)OC
• InChI: InChI=1S/C14H15NO3/c1-4-18-14(16)12-7-10-5-6-11(17-3)8-13(10)15-9(12)2/h5-8H,4H2,1-3H3
• InChIKey: YKAUGLDGHONGMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 7-methoxy-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 7-methoxy-2-methylquinoline-3-carboxylate
• Synonyms: 7-METHOXY-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER

Database IDs

• CAS Number: 86210-91-5

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.4516013
• LogD (pH = 7.4): 2.4647145
• Log P: 2.4648843
• Molar Refractivity: 67.8079 cm^3
• Polarizability: 27.487297 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%