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

• ChemBase ID: 25299
• Molecular Formular: C19H17NO3
• Molecular Mass: 307.34318
• Monoisotopic Mass: 307.12084341
• SMILES: c1(cc(nc2c1cccc2)c1cc(OCCC)ccc1)C(=O)O
• Canonical SMILES: CCCOc1cccc(c1)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C19H17NO3/c1-2-10-23-14-7-5-6-13(11-14)18-12-16(19(21)22)15-8-3-4-9-17(15)20-18/h3-9,11-12H,2,10H2,1H3,(H,21,22)
• InChIKey: KSVAZDTWDMLZSM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-propoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3-propoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(3-Propoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01922034
• PubChem SID: 160988606
• PubChem CID: 2760471

CALCULATED PROPERTIES

• Acid pKa: 3.5696824
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.6104345
• LogD (pH = 7.4): 1.1870548
• Log P: 4.543218
• Molar Refractivity: 87.7355 cm^3
• Polarizability: 36.483208 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