2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid

• ChemBase ID: 59758
• Molecular Formular: C14H13ClO5
• Molecular Mass: 296.70302
• Monoisotopic Mass: 296.0451512
• SMILES: c12c(c(cc(=O)o1)CC)cc(c(c2)OC(C(=O)O)C)Cl
• Canonical SMILES: CCc1cc(=O)oc2c1cc(Cl)c(c2)OC(C(=O)O)C
• InChI: InChI=1S/C14H13ClO5/c1-3-8-4-13(16)20-11-6-12(10(15)5-9(8)11)19-7(2)14(17)18/h4-7H,3H2,1-2H3,(H,17,18)
• InChIKey: WSENSGWXVHWIOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid
• IUPAC Traditional name: 2-[(6-chloro-4-ethyl-2-oxochromen-7-yl)oxy]propanoic acid
• Synonyms: 2-[(6-chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]propanoic acid; 2-[(6-Chloro-4-ethyl-2-oxo-2H-chromen-7-yl)oxy]-propanoic acid

Database IDs

• CAS Number: 840479-48-3
• MDL Number: MFCD03848270
• PubChem SID: 162064521
• PubChem CID: 662118

CALCULATED PROPERTIES

• Acid pKa: 3.0603049
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.61313015
• LogD (pH = 7.4): -0.44653663
• Log P: 3.020444
• Molar Refractivity: 72.2781 cm^3
• Polarizability: 28.086056 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false