2-chloroquinoline-4-carboxylic acid

• ChemBase ID: 25029
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c1(C(=O)O)c2c(nc(c1)Cl)cccc2
• Canonical SMILES: Clc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C10H6ClNO2/c11-9-5-7(10(13)14)6-3-1-2-4-8(6)12-9/h1-5H,(H,13,14)
• InChIKey: ICNCOMYUODLTAI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloroquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-chloroquinoline-4-carboxylic acid
• Synonyms: 4-Carboxy-2-chloroquinoline; alpha-Chlorocinchoninic acid; 2-Chloroquinoline-4-carboxylic acid

Database IDs

• CAS Number: 5467-57-2
• MDL Number: MFCD00023940
• PubChem SID: 160988336
• PubChem CID: 230582

CALCULATED PROPERTIES

• Acid pKa: 3.5468886
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.66614527
• LogD (pH = 7.4): -0.748142
• Log P: 2.6127052
• Molar Refractivity: 53.1016 cm^3
• Polarizability: 21.2044 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 187 - 189°C
• Hydrophobicity(logP): 2.939

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 97%