2-(4-carbamoylphenoxy)quinoline-4-carboxylic acid

• ChemBase ID: 59086
• Molecular Formular: C17H12N2O4
• Molecular Mass: 308.28818
• Monoisotopic Mass: 308.07970687
• SMILES: c1(C(=O)O)c2c(nc(c1)Oc1ccc(C(=O)N)cc1)cccc2
• Canonical SMILES: OC(=O)c1cc(Oc2ccc(cc2)C(=O)N)nc2c1cccc2
• InChI: InChI=1S/C17H12N2O4/c18-16(20)10-5-7-11(8-6-10)23-15-9-13(17(21)22)12-3-1-2-4-14(12)19-15/h1-9H,(H2,18,20)(H,21,22)
• InChIKey: NFIPSBGLAJUGCZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-carbamoylphenoxy)quinoline-4-carboxylic acid
• IUPAC Traditional name: 2-(4-carbamoylphenoxy)quinoline-4-carboxylic acid
• Synonyms: 2-[4-(Aminocarbonyl)phenoxy]quinoline-4-carboxylic acid

Database IDs

• MDL Number: MFCD18064548
• PubChem SID: 162063849
• PubChem CID: 51342153

CALCULATED PROPERTIES

• Acid pKa: 3.5357943
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.7765758
• LogD (pH = 7.4): -0.6305333
• Log P: 2.7338684
• Molar Refractivity: 82.8682 cm^3
• Polarizability: 32.43338 Å^3
• Polar Surface Area: 102.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false