2,4-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 249853
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(c(c2c(nc1C)cccc2)C)C(=O)O
• Canonical SMILES: OC(=O)c1c(C)nc2c(c1C)cccc2
• InChI: InChI=1S/C12H11NO2/c1-7-9-5-3-4-6-10(9)13-8(2)11(7)12(14)15/h3-6H,1-2H3,(H,14,15)
• InChIKey: IXSPGXNTIAITRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,4-dimethylquinoline-3-carboxylic acid
• Synonyms: 2,4-dimethylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 104785-55-9
• MDL Number: MFCD07324847
• PubChem SID: 164305763
• PubChem CID: 4962743

CALCULATED PROPERTIES

• Acid pKa: 2.1632555
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.3785162
• LogD (pH = 7.4): -0.7234044
• Log P: 0.50146717
• Molar Refractivity: 56.8682 cm^3
• Polarizability: 22.802052 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 2.581

Product Information

• Purity: 95%