8-bromo-4-chloroquinoline-2-carboxylic acid

• ChemBase ID: 278482
• Molecular Formular: C10H5BrClNO2
• Molecular Mass: 286.5092
• Monoisotopic Mass: 284.91921809
• SMILES: n1c2c(c(cc1C(=O)O)Cl)cccc2Br
• Canonical SMILES: OC(=O)c1cc(Cl)c2c(n1)c(Br)ccc2
• InChI: InChI=1S/C10H5BrClNO2/c11-6-3-1-2-5-7(12)4-8(10(14)15)13-9(5)6/h1-4H,(H,14,15)
• InChIKey: XJSCPJJDMUJYMC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-4-chloroquinoline-2-carboxylic acid
• IUPAC Traditional name: 8-bromo-4-chloroquinoline-2-carboxylic acid
• Synonyms: 8-bromo-4-chloroquinoline-2-carboxylic acid

Database IDs

• MDL Number: MFCD06810536
• PubChem SID: 164334392
• PubChem CID: 54594895

CALCULATED PROPERTIES

• Acid pKa: 3.6420367
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.6599808
• LogD (pH = 7.4): 0.20723338
• Log P: 3.547131
• Molar Refractivity: 59.2911 cm^3
• Polarizability: 24.032755 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 4.013

Product Information

• Purity: 95%