2,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 17399
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c12c(nc(cc1C(=O)O)C)c(ccc2)C
• Canonical SMILES: Cc1cc(C(=O)O)c2c(n1)c(C)ccc2
• InChI: InChI=1S/C12H11NO2/c1-7-4-3-5-9-10(12(14)15)6-8(2)13-11(7)9/h3-6H,1-2H3,(H,14,15)
• InChIKey: CAWHKRVQNJNMNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2,8-Dimethyl-4-quinolinecarboxylic acid; 2,8-Dimethyl-quinoline-4-carboxylic acid; 2,8-dimethylquinoline-4-carboxylic acid

Database IDs

• CAS Number: 609822-00-6
• MDL Number: MFCD00487554
• PubChem SID: 160980706
• PubChem CID: 1419047

CALCULATED PROPERTIES

• Acid pKa: 3.7478127
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.52482814
• LogD (pH = 7.4): -0.91365826
• Log P: 2.1208324
• Molar Refractivity: 56.8682 cm^3
• Polarizability: 22.806242 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 2.375

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%