methyl 8-bromoquinoline-4-carboxylate

• ChemBase ID: 292897
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: COC(=O)c1ccnc2c1cccc2Br
• Canonical SMILES: COC(=O)c1ccnc2c1cccc2Br
• InChI: InChI=1S/C11H8BrNO2/c1-15-11(14)8-5-6-13-10-7(8)3-2-4-9(10)12/h2-6H,1H3
• InChIKey: KMAWKGBOMKKIMO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-bromoquinoline-4-carboxylate
• IUPAC Traditional name: methyl 8-bromoquinoline-4-carboxylate
• Synonyms: Methyl 8-bromoquinoline-4-carboxylate

Database IDs

• CAS Number: 220844-78-0
• PubChem SID: 180678428
• PubChem CID: 54001655

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9030802
• LogD (pH = 7.4): 2.9031293
• Log P: 2.90313
• Molar Refractivity: 59.6274 cm^3
• Polarizability: 24.117874 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%