2-(3-cyanophenoxy)quinoline-4-carboxylic acid

• ChemBase ID: 59084
• Molecular Formular: C17H10N2O3
• Molecular Mass: 290.2729
• Monoisotopic Mass: 290.06914219
• SMILES: c1(C(=O)O)c2c(nc(c1)Oc1cc(C#N)ccc1)cccc2
• Canonical SMILES: N#Cc1cccc(c1)Oc1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C17H10N2O3/c18-10-11-4-3-5-12(8-11)22-16-9-14(17(20)21)13-6-1-2-7-15(13)19-16/h1-9H,(H,20,21)
• InChIKey: OUVKVNDBPGXOIM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-cyanophenoxy)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-cyanophenoxy)quinoline-4-carboxylic acid
• Synonyms: 2-(3-Cyanophenoxy)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD18064546
• PubChem SID: 162063847
• PubChem CID: 51342151

CALCULATED PROPERTIES

• Acid pKa: 3.535784
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.7820302
• LogD (pH = 7.4): 0.37492207
• Log P: 3.7393243
• Molar Refractivity: 79.5114 cm^3
• Polarizability: 31.431374 Å^3
• Polar Surface Area: 83.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false