2,4-dichloroquinoline-3-carboxylic acid

• ChemBase ID: 237983
• Molecular Formular: C10H5Cl2NO2
• Molecular Mass: 242.0582
• Monoisotopic Mass: 240.96973377
• SMILES: c1(c(nc2c(c1Cl)cccc2)Cl)C(=O)O
• Canonical SMILES: OC(=O)c1c(Cl)nc2c(c1Cl)cccc2
• InChI: InChI=1S/C10H5Cl2NO2/c11-8-5-3-1-2-4-6(5)13-9(12)7(8)10(14)15/h1-4H,(H,14,15)
• InChIKey: WZYRMTVBRYYAFG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dichloroquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,4-dichloroquinoline-3-carboxylic acid
• Synonyms: 2,4-dichloroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD18905416
• PubChem SID: 164293893
• PubChem CID: 17865261

CALCULATED PROPERTIES

• Acid pKa: 3.516951
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.2413507
• LogD (pH = 7.4): -0.15351218
• Log P: 3.21675
• Molar Refractivity: 57.9064 cm^3
• Polarizability: 23.15703 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): 2.467

Product Information

• Purity: 95%