2-cyclopropyl-5,7-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 279912
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: c1(c2c(nc(c1)C1CC1)cc(cc2C)C)C(=O)O
• Canonical SMILES: Cc1cc(C)c2c(c1)nc(cc2C(=O)O)C1CC1
• InChI: InChI=1S/C15H15NO2/c1-8-5-9(2)14-11(15(17)18)7-12(10-3-4-10)16-13(14)6-8/h5-7,10H,3-4H2,1-2H3,(H,17,18)
• InChIKey: IYYGTQJREKNORA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-5,7-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-5,7-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-cyclopropyl-5,7-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD05175627
• PubChem SID: 164335822
• PubChem CID: 4303637

CALCULATED PROPERTIES

• Acid pKa: 0.23895791
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7049685
• LogD (pH = 7.4): 0.789861
• Log P: 1.7607843
• Molar Refractivity: 69.3086 cm^3
• Polarizability: 27.523172 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 217 - 219°C
• Hydrophobicity(logP): 4.124

Product Information

• Purity: 95%