5-chloro-2,8-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 805245
• Molecular Formular: C12H10ClNO2
• Molecular Mass: 235.6663
• Monoisotopic Mass: 235.04000625
• SMILES: c1c(c2c(c(c1)Cl)cc(c(n2)C)C(=O)O)C
• Canonical SMILES: OC(=O)c1cc2c(Cl)ccc(c2nc1C)C
• InChI: InChI=1S/C12H10ClNO2/c1-6-3-4-10(13)9-5-8(12(15)16)7(2)14-11(6)9/h3-5H,1-2H3,(H,15,16)
• InChIKey: SHGJKLOQJDLYBG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-2,8-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 5-chloro-2,8-dimethylquinoline-3-carboxylic acid
• Synonyms: 5-CHLORO-2,8-DIMETHYLQUINOLINE-3-CARBOXYLIC ACID

Database IDs

• CAS Number: 948294-07-3

CALCULATED PROPERTIES

• Acid pKa: 2.0236876
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.0972855
• LogD (pH = 7.4): -0.310354
• Log P: 2.10948
• Molar Refractivity: 61.673 cm^3
• Polarizability: 24.668541 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%