5-bromoquinoline-8-carboxylic acid

• ChemBase ID: 248196
• Molecular Formular: C10H6BrNO2
• Molecular Mass: 252.06414
• Monoisotopic Mass: 250.95819044
• SMILES: c1(c2c(c(cc1)Br)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c2c1nccc2)Br
• InChI: InChI=1S/C10H6BrNO2/c11-8-4-3-7(10(13)14)9-6(8)2-1-5-12-9/h1-5H,(H,13,14)
• InChIKey: SMDUUZMMJKRMDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-bromoquinoline-8-carboxylic acid
• IUPAC Traditional name: 5-bromoquinoline-8-carboxylic acid
• Synonyms: 5-bromoquinoline-8-carboxylic acid

Database IDs

• CAS Number: 928839-62-7
• MDL Number: MFCD19689072
• PubChem SID: 164304106
• PubChem CID: 59292860

CALCULATED PROPERTIES

• Acid pKa: 0.93015397
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.12497665
• LogD (pH = 7.4): -0.9118716
• Log P: 1.6064743
• Molar Refractivity: 54.8583 cm^3
• Polarizability: 22.051895 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.984

Product Information

• Purity: 95%; 95+%