2,8-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 17290
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c12c(cc(c(n1)C)C(=O)O)cccc2C
• Canonical SMILES: OC(=O)c1cc2cccc(c2nc1C)C
• InChI: InChI=1S/C12H11NO2/c1-7-4-3-5-9-6-10(12(14)15)8(2)13-11(7)9/h3-6H,1-2H3,(H,14,15)
• InChIKey: KSHMZYLTYHXCHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,8-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,8-dimethylquinoline-3-carboxylic acid
• Synonyms: 2,8-Dimethyl-quinoline-3-carboxylic acid; 2,8-dimethylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 387361-10-6
• MDL Number: MFCD00510995
• PubChem SID: 160980597
• PubChem CID: 3159813

CALCULATED PROPERTIES

• Acid pKa: 2.057392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.47063994
• LogD (pH = 7.4): -0.8738078
• Log P: 0.91672313
• Molar Refractivity: 56.8682 cm^3
• Polarizability: 22.803745 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 98%