2-cyclopropyl-6-fluoroquinoline-4-carboxylic acid

• ChemBase ID: 284202
• Molecular Formular: C13H10FNO2
• Molecular Mass: 231.2224032
• Monoisotopic Mass: 231.06955679
• SMILES: c1(c2c(nc(c1)C1CC1)ccc(c2)F)C(=O)O
• Canonical SMILES: Fc1ccc2c(c1)c(cc(n2)C1CC1)C(=O)O
• InChI: InChI=1S/C13H10FNO2/c14-8-3-4-11-9(5-8)10(13(16)17)6-12(15-11)7-1-2-7/h3-7H,1-2H2,(H,16,17)
• InChIKey: HLCKTTRLVOHYDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD05175881
• PubChem SID: 180669733
• PubChem CID: 5210717

CALCULATED PROPERTIES

• Acid pKa: 3.5821111
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.9197935
• LogD (pH = 7.4): -0.5102844
• Log P: 2.8423517
• Molar Refractivity: 59.4426 cm^3
• Polarizability: 23.64938 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): 3.301

Product Information

• Purity: 95%