methyl 8-bromoquinoline-5-carboxylate

• ChemBase ID: 52797
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: c1cc(c2c(c1C(=O)OC)cccn2)Br
• Canonical SMILES: COC(=O)c1ccc(c2c1cccn2)Br
• InChI: InChI=1S/C11H8BrNO2/c1-15-11(14)8-4-5-9(12)10-7(8)3-2-6-13-10/h2-6H,1H3
• InChIKey: CSGDGTYOZTXOBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 8-bromoquinoline-5-carboxylate
• IUPAC Traditional name: methyl 8-bromoquinoline-5-carboxylate
• Synonyms: Methyl-8-bromoquinoline-5-carboxylate; Methyl 8-bromoquinoline-5-carboxylate

Database IDs

• CAS Number: 253787-45-0
• MDL Number: MFCD12963565
• PubChem SID: 162057560
• PubChem CID: 46835721

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9029734
• LogD (pH = 7.4): 2.9031281
• Log P: 2.90313
• Molar Refractivity: 59.6274 cm^3
• Polarizability: 24.115582 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 90%; 95+%