2-cyclopropyl-6,8-dimethylquinoline-4-carboxylic acid

• ChemBase ID: 236120
• Molecular Formular: C15H15NO2
• Molecular Mass: 241.2851
• Monoisotopic Mass: 241.11027873
• SMILES: n1c2c(c(cc1C1CC1)C(=O)O)cc(cc2C)C
• Canonical SMILES: Cc1cc(C)c2c(c1)c(cc(n2)C1CC1)C(=O)O
• InChI: InChI=1S/C15H15NO2/c1-8-5-9(2)14-11(6-8)12(15(17)18)7-13(16-14)10-3-4-10/h5-7,10H,3-4H2,1-2H3,(H,17,18)
• InChIKey: ZUWDKKMUSSQAPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6,8-dimethylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-6,8-dimethylquinoline-4-carboxylic acid
• Synonyms: 2-cyclopropyl-6,8-dimethylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420090
• PubChem SID: 164292030
• PubChem CID: 3926883

CALCULATED PROPERTIES

• Acid pKa: 3.685469
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.829281
• LogD (pH = 7.4): 0.3831946
• Log P: 3.5082123
• Molar Refractivity: 69.3086 cm^3
• Polarizability: 27.524435 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 207 - 209°C
• Hydrophobicity(logP): 4.124

Product Information

• Purity: 95%