methyl 7-bromoquinoline-4-carboxylate

• ChemBase ID: 292896
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: COC(=O)c1ccnc2c1ccc(Br)c2
• Canonical SMILES: COC(=O)c1ccnc2c1ccc(c2)Br
• InChI: InChI=1S/C11H8BrNO2/c1-15-11(14)9-4-5-13-10-6-7(12)2-3-8(9)10/h2-6H,1H3
• InChIKey: NAIDMSQWVCKHQE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-bromoquinoline-4-carboxylate
• IUPAC Traditional name: methyl 7-bromoquinoline-4-carboxylate
• Synonyms: Methyl 7-bromoquinoline-4-carboxylate

Database IDs

• CAS Number: 220844-76-8
• PubChem SID: 180678427
• PubChem CID: 53419781

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.902968
• LogD (pH = 7.4): 2.903128
• Log P: 2.90313
• Molar Refractivity: 59.6274 cm^3
• Polarizability: 24.109762 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%