2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid

• ChemBase ID: 25284
• Molecular Formular: C20H19NO3
• Molecular Mass: 321.36976
• Monoisotopic Mass: 321.13649347
• SMILES: c1(cc(nc2c1cccc2)c1cc(OCC(C)C)ccc1)C(=O)O
• Canonical SMILES: CC(COc1cccc(c1)c1nc2ccccc2c(c1)C(=O)O)C
• InChI: InChI=1S/C20H19NO3/c1-13(2)12-24-15-7-5-6-14(10-15)19-11-17(20(22)23)16-8-3-4-9-18(16)21-19/h3-11,13H,12H2,1-2H3,(H,22,23)
• InChIKey: UDFSACYGNPAQCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-[3-(2-methylpropoxy)phenyl]quinoline-4-carboxylic acid
• Synonyms: 2-(3-Isobutoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01993647
• PubChem SID: 160988591
• PubChem CID: 2170245

CALCULATED PROPERTIES

• Acid pKa: 3.569682
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.9754074
• LogD (pH = 7.4): 1.5520276
• Log P: 4.908191
• Molar Refractivity: 92.2071 cm^3
• Polarizability: 38.329967 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false