2,6-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 14341
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c12c(nc(cc1C(=O)O)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)c(cc(n2)C)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-7-3-4-11-9(5-7)10(12(14)15)6-8(2)13-11/h3-6H,1-2H3,(H,14,15)
• InChIKey: PPFCNYVQJDEENH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2,6-dimethylquinoline-4-carboxylic acid
• Synonyms: 2,6-Dimethylquinoline-4-carboxylic acid; 2,6-Dimethyl-quinoline-4-carboxylic acid

Database IDs

• CAS Number: 104175-33-9
• MDL Number: MFCD00487548
• PubChem SID: 160977648
• PubChem CID: 787722

CALCULATED PROPERTIES

• Acid pKa: 3.7884316
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.5211006
• LogD (pH = 7.4): -0.914716
• Log P: 2.067645
• Molar Refractivity: 56.8682 cm^3
• Polarizability: 22.804754 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.181

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%