6-bromo-2-[(1E)-3-ethylpent-1-en-1-yl]quinoline-4-carboxylic acid

• ChemBase ID: 263316
• Molecular Formular: C17H18BrNO2
• Molecular Mass: 348.23432
• Monoisotopic Mass: 347.05209082
• SMILES: c1(c2c(nc(/C=C/C(CC)CC)c1)ccc(c2)Br)C(=O)O
• Canonical SMILES: CCC(/C=C/c1nc2ccc(cc2c(c1)C(=O)O)Br)CC
• InChI: InChI=1S/C17H18BrNO2/c1-3-11(4-2)5-7-13-10-15(17(20)21)14-9-12(18)6-8-16(14)19-13/h5-11H,3-4H2,1-2H3,(H,20,21)/b7-5+
• InChIKey: LGEPLLORHCONBS-FNORWQNLSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-2-[(1E)-3-ethylpent-1-en-1-yl]quinoline-4-carboxylic acid
• IUPAC Traditional name: 6-bromo-2-[(1E)-3-ethylpent-1-en-1-yl]quinoline-4-carboxylic acid
• Synonyms: 6-bromo-2-[3-ethylpent-1-en-1-yl]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD09049039
• PubChem SID: 164319226
• PubChem CID: 16776594

CALCULATED PROPERTIES

• Acid pKa: 3.5608644
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.599063
• LogD (pH = 7.4): 2.1777148
• Log P: 5.5349593
• Molar Refractivity: 88.1226 cm^3
• Polarizability: 34.67095 Å^3
• Polar Surface Area: 50.19 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Physical Property

• Hydrophobicity(logP): 6.317

Product Information

• Purity: 95%