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

• ChemBase ID: 25644
• Molecular Formular: C15H9BrN2O2
• Molecular Mass: 329.14816
• Monoisotopic Mass: 327.98473954
• SMILES: c1(c2c(nc(c1)c1cnccc1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)c1cccnc1)C(=O)O
• InChI: InChI=1S/C15H9BrN2O2/c16-10-3-4-13-11(6-10)12(15(19)20)7-14(18-13)9-2-1-5-17-8-9/h1-8H,(H,19,20)
• InChIKey: AVLAIBAXSCQGEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00206126
• PubChem SID: 160988951
• PubChem CID: 694704

CALCULATED PROPERTIES

• Acid pKa: 3.4738357
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.5327774
• LogD (pH = 7.4): 0.059309028
• Log P: 2.5086527
• Molar Refractivity: 77.4656 cm^3
• Polarizability: 31.996912 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

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%