ethyl 6-methoxy-2-methylquinoline-3-carboxylate

• ChemBase ID: 59145
• Molecular Formular: C14H15NO3
• Molecular Mass: 245.2738
• Monoisotopic Mass: 245.10519335
• SMILES: c1cc(cc2c1nc(c(c2)C(=O)OCC)C)OC
• Canonical SMILES: CCOC(=O)c1cc2cc(OC)ccc2nc1C
• InChI: InChI=1S/C14H15NO3/c1-4-18-14(16)12-8-10-7-11(17-3)5-6-13(10)15-9(12)2/h5-8H,4H2,1-3H3
• InChIKey: DOOZEQYEQPQCGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-methoxy-2-methylquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 6-methoxy-2-methylquinoline-3-carboxylate
• Synonyms: 6-METHOXY-2-METHYLQUINOLINE-3-CARBOXYLIC ACID ETHYL ESTER; Ethyl 6-methoxy-2-methylquinoline-3-carboxylate

Database IDs

• CAS Number: 86210-92-6
• MDL Number: MFCD01604297
• PubChem SID: 162063908
• PubChem CID: 618636

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.457486
• LogD (pH = 7.4): 2.4647903
• Log P: 2.4648843
• Molar Refractivity: 67.8079 cm^3
• Polarizability: 27.487669 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%