2-oxo-6-(propan-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

• ChemBase ID: 272865
• Molecular Formular: C13H17NO3
• Molecular Mass: 235.27898
• Monoisotopic Mass: 235.12084341
• SMILES: c1(c(=O)[nH]c2c(c1)CC(CC2)C(C)C)C(=O)O
• Canonical SMILES: CC(C1CCc2c(C1)cc(c(=O)[nH]2)C(=O)O)C
• InChI: InChI=1S/C13H17NO3/c1-7(2)8-3-4-11-9(5-8)6-10(13(16)17)12(15)14-11/h6-8H,3-5H2,1-2H3,(H,14,15)(H,16,17)
• InChIKey: FFVHBWCZMRJKOR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-6-(propan-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid
• IUPAC Traditional name: 6-isopropyl-2-oxo-5,6,7,8-tetrahydro-1H-quinoline-3-carboxylic acid
• Synonyms: 2-oxo-6-(propan-2-yl)-1,2,5,6,7,8-hexahydroquinoline-3-carboxylic acid

Database IDs

• MDL Number: MFCD17379073
• PubChem SID: 164328775
• PubChem CID: 54592682

CALCULATED PROPERTIES

• Acid pKa: 4.3258433
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.37111616
• LogD (pH = 7.4): -1.3725353
• Log P: 1.571511
• Molar Refractivity: 65.2417 cm^3
• Polarizability: 24.474627 Å^3
• Polar Surface Area: 66.4 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.589

Product Information

• Purity: 95%