4-oxo-1-(propan-2-yl)-1,4-dihydroquinoline-3-carboxylic acid

• ChemBase ID: 11697
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(cn(c2c(c1=O)cccc2)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cn(C(C)C)c2c(c1=O)cccc2
• InChI: InChI=1S/C13H13NO3/c1-8(2)14-7-10(13(16)17)12(15)9-5-3-4-6-11(9)14/h3-8H,1-2H3,(H,16,17)
• InChIKey: GMQZCXRSOWOGAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-1-(propan-2-yl)-1,4-dihydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 1-isopropyl-4-oxoquinoline-3-carboxylic acid
• Synonyms: 1-Isopropyl-4-oxo-1,4-dihydro-3-quinolinecarboxylic acid

Database IDs

• CAS Number: 53977-47-2
• MDL Number: MFCD01315709
• PubChem SID: 160975004
• PubChem CID: 737694

CALCULATED PROPERTIES

• Acid pKa: 6.282538
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 2.0801773
• LogD (pH = 7.4): 0.9987652
• Log P: 2.1464884
• Molar Refractivity: 64.4952 cm^3
• Polarizability: 23.958038 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 203 °C

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >97%