2-cyclopropyl-6-methoxyquinoline-4-carboxylic acid

• ChemBase ID: 240724
• Molecular Formular: C14H13NO3
• Molecular Mass: 243.25792
• Monoisotopic Mass: 243.08954328
• SMILES: c1(c2c(nc(c1)C1CC1)ccc(c2)OC)C(=O)O
• Canonical SMILES: COc1ccc2c(c1)c(cc(n2)C1CC1)C(=O)O
• InChI: InChI=1S/C14H13NO3/c1-18-9-4-5-12-10(6-9)11(14(16)17)7-13(15-12)8-2-3-8/h4-8H,2-3H2,1H3,(H,16,17)
• InChIKey: NMVCLMGYUWYUDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-cyclopropyl-6-methoxyquinoline-4-carboxylic acid
• IUPAC Traditional name: 2-cyclopropyl-6-methoxyquinoline-4-carboxylic acid
• Synonyms: 2-cyclopropyl-6-methoxyquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD05176306
• PubChem SID: 164296634
• PubChem CID: 3286942

CALCULATED PROPERTIES

• Acid pKa: 3.66578
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.63153005
• LogD (pH = 7.4): -0.8060962
• Log P: 2.3313196
• Molar Refractivity: 65.6894 cm^3
• Polarizability: 26.502398 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 219 - 221°C
• Hydrophobicity(logP): 3.377

Product Information

• Purity: 95%