2-chloro-6-methoxyquinoline-3-carboxylic acid

• ChemBase ID: 258796
• Molecular Formular: C11H8ClNO3
• Molecular Mass: 237.63912
• Monoisotopic Mass: 237.0192708
• SMILES: c1(c(nc2c(c1)cc(cc2)OC)Cl)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)cc(c(n2)Cl)C(=O)O
• InChI: InChI=1S/C11H8ClNO3/c1-16-7-2-3-9-6(4-7)5-8(11(14)15)10(12)13-9/h2-5H,1H3,(H,14,15)
• InChIKey: ZPOJSCBYMLQIEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-6-methoxyquinoline-3-carboxylic acid
• IUPAC Traditional name: 2-chloro-6-methoxyquinoline-3-carboxylic acid
• Synonyms: 2-chloro-6-methoxyquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD02587944
• PubChem SID: 164314706
• PubChem CID: 865883

CALCULATED PROPERTIES

• Acid pKa: 3.6318288
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.5902824
• LogD (pH = 7.4): -0.8766722
• Log P: 2.455034
• Molar Refractivity: 59.5648 cm^3
• Polarizability: 23.749174 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.56

Product Information

• Purity: 95%