1-benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 240451
• Molecular Formular: C17H13NO3
• Molecular Mass: 279.29002
• Monoisotopic Mass: 279.08954328
• SMILES: c1(cn(c2c(c1=O)cccc2)Cc1ccccc1)C(=O)O
• Canonical SMILES: OC(=O)c1cn(Cc2ccccc2)c2c(c1=O)cccc2
• InChI: InChI=1S/C17H13NO3/c19-16-13-8-4-5-9-15(13)18(11-14(16)17(20)21)10-12-6-2-1-3-7-12/h1-9,11H,10H2,(H,20,21)
• InChIKey: CCWROOWBCZEPAQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-benzyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-benzyl-4-oxo-1,4-dihydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD03861197
• PubChem SID: 164296361
• PubChem CID: 286421

CALCULATED PROPERTIES

• Acid pKa: 6.296787
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.0332634
• LogD (pH = 7.4): 1.9630284
• Log P: 3.0975785
• Molar Refractivity: 79.9404 cm^3
• Polarizability: 29.85354 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.803

Product Information

• Purity: 95%