6-bromo-2-(3-ethoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 25333
• Molecular Formular: C18H14BrNO3
• Molecular Mass: 372.21266
• Monoisotopic Mass: 371.01570531
• SMILES: c1(c2c(nc(c1)c1cc(OCC)ccc1)ccc(c2)Br)C(=O)O
• Canonical SMILES: CCOc1cccc(c1)c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C18H14BrNO3/c1-2-23-13-5-3-4-11(8-13)17-10-15(18(21)22)14-9-12(19)6-7-16(14)20-17/h3-10H,2H2,1H3,(H,21,22)
• InChIKey: VNGWIIJCZIVDNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(3-ethoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(3-ethoxyphenyl)quinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-(3-ethoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01923322
• PubChem SID: 160988640
• PubChem CID: 994641

CALCULATED PROPERTIES

• Acid pKa: 3.5569139
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.8514874
• LogD (pH = 7.4): 1.4314971
• Log P: 4.7894483
• Molar Refractivity: 90.8343 cm^3
• Polarizability: 37.240337 Å^3
• Polar Surface Area: 59.42 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false