5-bromoquinoline-4-carboxylic acid

• ChemBase ID: 292894
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: OC(=O)c1ccnc2c1c(Br)ccc2
• Canonical SMILES: OC(=O)c1ccnc2c1c(Br)ccc2
• InChI: InChI=1S/C10H6BrNO2/c11-7-2-1-3-8-9(7)6(10(13)14)4-5-12-8/h1-5H,(H,13,14)
• InChIKey: RUMUBHNGWSKNGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinoline-4-carboxylic acid
• IUPAC Traditional name: 5-bromoquinoline-4-carboxylic acid
• Synonyms: 5-Bromoquinoline-4-carboxylic acid

Database IDs

• CAS Number: 1219834-22-6
• PubChem SID: 180678425
• PubChem CID: 70700957

CALCULATED PROPERTIES

• Acid pKa: 3.5504358
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.6047355
• LogD (pH = 7.4): -0.8055529
• Log P: 2.557236
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.053507 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%