ethyl 6-bromo-2-methylquinoline-4-carboxylate

• ChemBase ID: 100999
• Molecular Formular: C13H12BrNO2
• Molecular Mass: 294.14388
• Monoisotopic Mass: 293.00514063
• SMILES: c1(c2c(nc(c1)C)ccc(c2)Br)C(=O)OCC
• Canonical SMILES: Cc1cc(C(=O)OCC)c2c(n1)ccc(c2)Br
• InChI: InChI=1S/C13H12BrNO2/c1-3-17-13(16)11-6-8(2)15-12-5-4-9(14)7-10(11)12/h4-7H,3H2,1-2H3
• InChIKey: KOVIYCANWGLBHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromo-2-methylquinoline-4-carboxylate
• IUPAC Traditional name: ethyl 6-bromo-2-methylquinoline-4-carboxylate
• Synonyms: ethyl 6-bromo-2-methylquinoline-4-carboxylate

Database IDs

• CAS Number: 62482-30-8
• MDL Number: MFCD00115248
• PubChem SID: 162086703
• PubChem CID: 305135

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.3907409
• LogD (pH = 7.4): 3.3913012
• Log P: 3.391308
• Molar Refractivity: 68.9675 cm^3
• Polarizability: 27.688526 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%