2,6-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 17289
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c12c(nc(c(c1)C(=O)O)C)ccc(c2)C
• Canonical SMILES: Cc1ccc2c(c1)cc(c(n2)C)C(=O)O
• InChI: InChI=1S/C12H11NO2/c1-7-3-4-11-9(5-7)6-10(12(14)15)8(2)13-11/h3-6H,1-2H3,(H,14,15)
• InChIKey: HCAIPPMINDHAHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,6-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,6-dimethylquinoline-3-carboxylic acid
• Synonyms: 2,6-Dimethyl-quinoline-3-carboxylic acid; 2,6-Dimethylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 610261-45-5
• MDL Number: MFCD06253921
• PubChem SID: 160980596
• PubChem CID: 3159812

CALCULATED PROPERTIES

• Acid pKa: 2.0660284
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.46559116
• LogD (pH = 7.4): -0.8600736
• Log P: 0.84762853
• Molar Refractivity: 56.8682 cm^3
• Polarizability: 22.802208 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 174 - 176°C
• Hydrophobicity(logP): 2.881

Safety Information

• Storage Warning: IRRITANT; Irritant
• TSCA Listed: false

Product Information

• Purity: 95%; 98%