methyl 5-bromoquinoline-8-carboxylate

• ChemBase ID: 289373
• Molecular Formular: C11H8BrNO2
• Molecular Mass: 266.09072
• Monoisotopic Mass: 264.9738405
• SMILES: O=C(c1c2ncccc2c(Br)cc1)OC
• Canonical SMILES: COC(=O)c1ccc(c2c1nccc2)Br
• InChI: InChI=1S/C11H8BrNO2/c1-15-11(14)8-4-5-9(12)7-3-2-6-13-10(7)8/h2-6H,1H3
• InChIKey: IHRLTIQTMTVDGZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1445781-45-2
• MDL Number: MFCD19703294
• PubChem SID: 180674904
• PubChem CID: 71607288

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.9030142
• LogD (pH = 7.4): 2.9031286
• Log P: 2.90313
• Molar Refractivity: 59.6274 cm^3
• Polarizability: 24.111547 Å^3
• Polar Surface Area: 39.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%; 98%