6-bromo-2-(furan-2-yl)quinoline-4-carboxylic acid

• ChemBase ID: 35146
• Molecular Formular: C14H8BrNO3
• Molecular Mass: 318.12222
• Monoisotopic Mass: 316.96875512
• SMILES: c1(c2c(nc(c1)c1occc1)ccc(c2)Br)C(=O)O
• Canonical SMILES: Brc1ccc2c(c1)c(cc(n2)c1ccco1)C(=O)O
• InChI: InChI=1S/C14H8BrNO3/c15-8-3-4-11-9(6-8)10(14(17)18)7-12(16-11)13-2-1-5-19-13/h1-7H,(H,17,18)
• InChIKey: LZLBRWWWEBHEDO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-(furan-2-yl)quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-(furan-2-yl)quinoline-4-carboxylic acid
• Synonyms: 6-Bromo-2-(2-furyl)quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD01141800
• PubChem SID: 160998453
• PubChem CID: 686152

CALCULATED PROPERTIES

• Acid pKa: 3.5493548
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7063624
• LogD (pH = 7.4): 0.29050228
• Log P: 3.6505582
• Molar Refractivity: 72.0134 cm^3
• Polarizability: 29.806747 Å^3
• Polar Surface Area: 63.33 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false