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

• ChemBase ID: 59859
• Molecular Formular: C13H11ClO5
• Molecular Mass: 282.67644
• Monoisotopic Mass: 282.02950113
• SMILES: c12c(c(cc(=O)o1)C)cc(c(c2)OC(C(=O)O)C)Cl
• Canonical SMILES: OC(=O)C(Oc1cc2oc(=O)cc(c2cc1Cl)C)C
• InChI: InChI=1S/C13H11ClO5/c1-6-3-12(15)19-10-5-11(9(14)4-8(6)10)18-7(2)13(16)17/h3-5,7H,1-2H3,(H,16,17)
• InChIKey: UBJGTVXAFAIJDS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 301683-08-9
• MDL Number: MFCD01325209
• PubChem SID: 162064622
• PubChem CID: 2771981

CALCULATED PROPERTIES

• Acid pKa: 3.1096838
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.21422645
• LogD (pH = 7.4): -0.8841535
• Log P: 2.5758753
• Molar Refractivity: 67.6771 cm^3
• Polarizability: 26.263243 Å^3
• Polar Surface Area: 72.83 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false