2-cyclopropyl-8-methylquinoline-4-carboxylic acid

• ChemBase ID: 257949
• Molecular Formular: C14H13NO2
• Molecular Mass: 227.25852
• Monoisotopic Mass: 227.09462866
• SMILES: n1c2c(c(cc1C1CC1)C(=O)O)cccc2C
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2C)C1CC1
• InChI: InChI=1S/C14H13NO2/c1-8-3-2-4-10-11(14(16)17)7-12(9-5-6-9)15-13(8)10/h2-4,7,9H,5-6H2,1H3,(H,16,17)
• InChIKey: VVPVPMDLOYRHAL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-8-methylquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-8-methylquinoline-4-carboxylic acid
• Synonyms: 2-cyclopropyl-8-methylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD03420055
• PubChem SID: 164313859
• PubChem CID: 3357524

CALCULATED PROPERTIES

• Acid pKa: 3.6553516
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.3034799
• LogD (pH = 7.4): -0.13475361
• Log P: 3.0170164
• Molar Refractivity: 64.2674 cm^3
• Polarizability: 25.759855 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 196 - 198°C
• Hydrophobicity(logP): 3.625

Product Information

• Purity: 95%