2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 57020
• Molecular Formular: C19H17NO5
• Molecular Mass: 339.34198
• Monoisotopic Mass: 339.11067265
• SMILES: c1ccc2c(c1)c(cc(n2)c1cc(c(c(c1)OC)OC)OC)C(=O)O
• Canonical SMILES: COc1c(OC)cc(cc1OC)c1nc2ccccc2c(c1)C(=O)O
• InChI: InChI=1S/C19H17NO5/c1-23-16-8-11(9-17(24-2)18(16)25-3)15-10-13(19(21)22)12-6-4-5-7-14(12)20-15/h4-10H,1-3H3,(H,21,22)
• InChIKey: HSUYVVQQTJCCFA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 2-(3,4,5-Trimethoxyphenyl)quinoline-4-carboxylic acid; 2-(3,4,5-Trimethoxy-phenyl)-quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01918265
• PubChem SID: 162061783
• PubChem CID: 718631

CALCULATED PROPERTIES

• Acid pKa: 3.5700839
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.4156978
• LogD (pH = 7.4): -0.00763812
• Log P: 3.3485453
• Molar Refractivity: 91.3893 cm^3
• Polarizability: 37.780247 Å^3
• Polar Surface Area: 77.88 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 195 - 197°C
• Hydrophobicity(logP): 3.694

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%