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

• ChemBase ID: 267096
• Molecular Formular: C13H13NO3
• Molecular Mass: 231.24722
• Monoisotopic Mass: 231.08954328
• SMILES: c1(c(=O)n(c2c(c1)cccc2)C(C)C)C(=O)O
• Canonical SMILES: OC(=O)c1cc2ccccc2n(c1=O)C(C)C
• InChI: InChI=1S/C13H13NO3/c1-8(2)14-11-6-4-3-5-9(11)7-10(12(14)15)13(16)17/h3-8H,1-2H3,(H,16,17)
• InChIKey: UUCJNYSXZJNSLE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17976972
• PubChem SID: 164323006
• PubChem CID: 10944290

CALCULATED PROPERTIES

• Acid pKa: 3.7792847
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.09957534
• LogD (pH = 7.4): -1.4499633
• Log P: 1.8218344
• Molar Refractivity: 63.6368 cm^3
• Polarizability: 24.03631 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.195

Product Information

• Purity: 95%