5-chloroquinoline-8-carboxylic acid

• ChemBase ID: 255896
• Molecular Formular: C10H6ClNO2
• Molecular Mass: 207.61314
• Monoisotopic Mass: 207.00870612
• SMILES: c1(c2c(c(cc1)Cl)cccn2)C(=O)O
• Canonical SMILES: OC(=O)c1ccc(c2c1nccc2)Cl
• InChI: InChI=1S/C10H6ClNO2/c11-8-4-3-7(10(13)14)9-6(8)2-1-5-12-9/h1-5H,(H,13,14)
• InChIKey: CAWINOOCACWKDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09048580
• PubChem SID: 164311806
• PubChem CID: 16776135

CALCULATED PROPERTIES

• Acid pKa: 0.9503326
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.021016115
• LogD (pH = 7.4): -1.0737967
• Log P: 1.4382564
• Molar Refractivity: 52.0403 cm^3
• Polarizability: 21.15126 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 199 - 201°C
• Hydrophobicity(logP): 2.802

Product Information

• Purity: 95%