4-[(diethylcarbamoyl)oxy]quinoline-2-carboxylic acid

• ChemBase ID: 51802
• Molecular Formular: C15H16N2O4
• Molecular Mass: 288.29854
• Monoisotopic Mass: 288.111007
• SMILES: C(=O)(Oc1cc(nc2c1cccc2)C(=O)O)N(CC)CC
• Canonical SMILES: CCN(C(=O)Oc1cc(nc2c1cccc2)C(=O)O)CC
• InChI: InChI=1S/C15H16N2O4/c1-3-17(4-2)15(20)21-13-9-12(14(18)19)16-11-8-6-5-7-10(11)13/h5-9H,3-4H2,1-2H3,(H,18,19)
• InChIKey: FVDHGAZSSROKJE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(diethylcarbamoyl)oxy]quinoline-2-carboxylic acid
• IUPAC Traditional name: 4-[(diethylcarbamoyl)oxy]quinoline-2-carboxylic acid
• Synonyms: 4-(N,N-DIETHYLCARBAMOYLOXY)CHINOLIN-2-CARBOCYLIC ACID; 4-(N,N-Diethylcarbamoyloxy)chinolin-2-carboxylic acid

Database IDs

• MDL Number: MFCD16710303
• PubChem SID: 162056565
• PubChem CID: 49757599

CALCULATED PROPERTIES

• Acid pKa: 0.9740353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.60059875
• LogD (pH = 7.4): -0.4464464
• Log P: 0.68897355
• Molar Refractivity: 75.9632 cm^3
• Polarizability: 30.371044 Å^3
• Polar Surface Area: 79.73 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%