6-bromo-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid

• ChemBase ID: 185808
• Molecular Formular: C18H14BrNO4
• Molecular Mass: 388.21206
• Monoisotopic Mass: 387.01061993
• SMILES: c1(c2c(nc(c1)c1cc(c(cc1)OC)OC)ccc(c2)Br)C(=O)O
• Canonical SMILES: COc1cc(ccc1OC)c1nc2ccc(cc2c(c1)C(=O)O)Br
• InChI: InChI=1S/C18H14BrNO4/c1-23-16-6-3-10(7-17(16)24-2)15-9-13(18(21)22)12-8-11(19)4-5-14(12)20-15/h3-9H,1-2H3,(H,21,22)
• InChIKey: FELCZJPVKOMVNP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(3,4-dimethoxyphenyl)quinoline-4-carboxylic acid

Database IDs

• PubChem SID: 164241718
• PubChem CID: 1223589

CALCULATED PROPERTIES

• Acid pKa: 3.5572915
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): 2.337073
• LogD (pH = 7.4): 0.917041
• Log P: 4.274969
• Molar Refractivity: 92.5489 cm^3
• Polarizability: 37.940933 Å^3
• Polar Surface Area: 68.65 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds