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

• ChemBase ID: 282379
• Molecular Formular: C13H15NO3
• Molecular Mass: 233.2631
• Monoisotopic Mass: 233.10519335
• SMILES: C1(=O)N(c2c(CC1C(=O)O)cccc2)C(C)C
• Canonical SMILES: OC(=O)C1Cc2ccccc2N(C1=O)C(C)C
• InChI: InChI=1S/C13H15NO3/c1-8(2)14-11-6-4-3-5-9(11)7-10(12(14)15)13(16)17/h3-6,8,10H,7H2,1-2H3,(H,16,17)
• InChIKey: YVMRTXAJSWGYTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17977241
• PubChem SID: 180667910
• PubChem CID: 50986576

CALCULATED PROPERTIES

• Acid pKa: 4.1462836
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.51909834
• LogD (pH = 7.4): -1.180527
• Log P: 1.8887467
• Molar Refractivity: 62.7609 cm^3
• Polarizability: 24.211521 Å^3
• Polar Surface Area: 57.61 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.787

Product Information

• Purity: 95%