8-bromoquinoline-5-carboxylic acid

• ChemBase ID: 52796
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: c1cc(c2c(c1C(=O)O)cccn2)Br
• Canonical SMILES: OC(=O)c1ccc(c2c1cccn2)Br
• InChI: InChI=1S/C10H6BrNO2/c11-8-4-3-7(10(13)14)6-2-1-5-12-9(6)8/h1-5H,(H,13,14)
• InChIKey: PPJDILQBGRMTFE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromoquinoline-5-carboxylic acid
• IUPAC Traditional name: 8-bromoquinoline-5-carboxylic acid
• Synonyms: 8-Bromo-5-quinolinecaroxylic acid; 8-Bromoquinoline-5-carboxylic acid

Database IDs

• CAS Number: 204782-96-7
• MDL Number: MFCD12963555
• PubChem SID: 162057559
• PubChem CID: 11021363

CALCULATED PROPERTIES

• Acid pKa: 3.5904596
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.651159
• LogD (pH = 7.4): -0.7896433
• Log P: 2.557236
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.055855 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%; 99%