2,7-dimethylquinoline-3-carboxylic acid

• ChemBase ID: 232753
• Molecular Formular: C12H11NO2
• Molecular Mass: 201.22124
• Monoisotopic Mass: 201.0789786
• SMILES: c1(c(nc2c(c1)ccc(c2)C)C)C(=O)O
• Canonical SMILES: Cc1ccc2c(c1)nc(c(c2)C(=O)O)C
• InChI: InChI=1S/C12H11NO2/c1-7-3-4-9-6-10(12(14)15)8(2)13-11(9)5-7/h3-6H,1-2H3,(H,14,15)
• InChIKey: WKTYGVBJWKJPEY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,7-dimethylquinoline-3-carboxylic acid
• IUPAC Traditional name: 2,7-dimethylquinoline-3-carboxylic acid
• Synonyms: 2,7-dimethylquinoline-3-carboxylic acid

Database IDs

• CAS Number: 470702-35-3
• MDL Number: MFCD04037314
• PubChem SID: 164288663
• PubChem CID: 818247

CALCULATED PROPERTIES

• Acid pKa: 2.0922952
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.45953828
• LogD (pH = 7.4): -0.8211345
• Log P: 0.7331041
• Molar Refractivity: 56.8682 cm^3
• Polarizability: 22.801842 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 197 - 199°C
• Hydrophobicity(logP): 2.881

Product Information

• Purity: 95%; 98%