ethyl 7-bromo-2-methylquinoline-3-carboxylate

• ChemBase ID: 805302
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: c1(cc2c(cc1)cc(c(n2)C)C(=O)OCC)Br
• Canonical SMILES: CCOC(=O)c1cc2ccc(cc2nc1C)Br
• InChI: InChI=1S/C13H12BrNO2/c1-3-17-13(16)11-6-9-4-5-10(14)7-12(9)15-8(11)2/h4-7H,3H2,1-2H3
• InChIKey: PYRVSBADHBVVGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 948290-16-2

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3903053
• LogD (pH = 7.4): 3.3912954
• Log P: 3.391308
• Molar Refractivity: 68.9675 cm^3
• Polarizability: 27.686455 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%