ethyl 6-bromoquinoline-4-carboxylate

• ChemBase ID: 292887
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: CCOC(=O)c1ccnc2c1cc(Br)cc2
• Canonical SMILES: CCOC(=O)c1ccnc2c1cc(Br)cc2
• InChI: InChI=1S/C12H10BrNO2/c1-2-16-12(15)9-5-6-14-11-4-3-8(13)7-10(9)11/h3-7H,2H2,1H3
• InChIKey: KEJQXBCGUDOZMU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 6-bromoquinoline-4-carboxylate
• IUPAC Traditional name: ethyl 6-bromoquinoline-4-carboxylate
• Synonyms: Ethyl 6-bromoquinoline-4-carboxylate

Database IDs

• CAS Number: 220844-77-9
• PubChem SID: 180678418
• PubChem CID: 53990301

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.2598214
• LogD (pH = 7.4): 3.2599366
• Log P: 3.259938
• Molar Refractivity: 64.376 cm^3
• Polarizability: 25.935163 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%