8-bromo-2-(pyridin-3-yl)quinoline-4-carboxylic acid

• ChemBase ID: 279739
• Molecular Formular: C15H9BrN2O2
• Molecular Mass: 329.14816
• Monoisotopic Mass: 327.98473954
• SMILES: n1c2c(c(cc1c1cnccc1)C(=O)O)cccc2Br
• Canonical SMILES: OC(=O)c1cc(nc2c1cccc2Br)c1cccnc1
• InChI: InChI=1S/C15H9BrN2O2/c16-12-5-1-4-10-11(15(19)20)7-13(18-14(10)12)9-3-2-6-17-8-9/h1-8H,(H,19,20)
• InChIKey: YIDGHQSZKRIVOT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-bromo-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 8-bromo-2-(pyridin-3-yl)quinoline-4-carboxylic acid
• Synonyms: 8-bromo-2-pyridin-3-ylquinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD05175325
• PubChem SID: 164335649
• PubChem CID: 5020834

CALCULATED PROPERTIES

• Acid pKa: 3.4751797
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5341626
• LogD (pH = 7.4): 0.059887603
• Log P: 2.5093195
• Molar Refractivity: 77.4656 cm^3
• Polarizability: 32.005672 Å^3
• Polar Surface Area: 63.08 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.75

Product Information

• Purity: 95%