ethyl 8-bromoquinoline-3-carboxylate

• ChemBase ID: 293373
• Molecular Formular: C12H10BrNO2
• Molecular Mass: 280.1173
• Monoisotopic Mass: 278.98949057
• SMILES: O=C(c1cc2cccc(Br)c2nc1)OCC
• Canonical SMILES: CCOC(=O)c1cnc2c(c1)cccc2Br
• InChI: InChI=1S/C12H10BrNO2/c1-2-16-12(15)9-6-8-4-3-5-10(13)11(8)14-7-9/h3-7H,2H2,1H3
• InChIKey: GTEFIYMEQZHVDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 8-bromoquinoline-3-carboxylate
• IUPAC Traditional name: ethyl 8-bromoquinoline-3-carboxylate
• Synonyms: Ethyl 8-bromoquinoline-3-carboxylate

Database IDs

• CAS Number: 347146-14-9
• PubChem SID: 180678904
• PubChem CID: 22674138

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.259906
• LogD (pH = 7.4): 3.2599375
• Log P: 3.259938
• Molar Refractivity: 64.376 cm^3
• Polarizability: 25.940903 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%