2-{3-chloro-4-[(2H5)prop-2-en-1-yloxy]phenyl}acetic acid

• ChemBase ID: 159627
• Molecular Formular: C11H11ClO3
• Molecular Mass: 226.65624
• Monoisotopic Mass: 226.03967189
• SMILES: c1(c(ccc(c1)CC(=O)O)OCC=C)Cl
• Canonical SMILES: C=CCOc1ccc(cc1Cl)CC(=O)O
• InChI: InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)
• InChIKey: ARHWPKZXBHOEEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{3-chloro-4-[(^2H₅)prop-2-en-1-yloxy]phenyl}acetic acid
• IUPAC Traditional name: {3-chloro-4-[(^2H₅)prop-2-en-1-yloxy]phenyl}acetic acid
• Synonyms: 3-Chloro-4-(2-propen-1-yloxy-d5)benzeneacetic Acid; [4-(Allyloxy-d5)-3-chlorophenyl]acetic Acid; [3-Chloro-4-(allyloxy-d5)phenyl]acetic Acid; Aclofenac-d5; Allopydin-d5; Epinal-d5; MY 101-d5; Medifenac-d5; Mervan-d5; Neosten-d5; Neoston-d5; Prinalgin-d5; Reufenac-d5; W 7320-d5; Zumaril-d5; Alclofenac-d5

Database IDs

• PubChem SID: 162253762
• PubChem CID: 71313068

CALCULATED PROPERTIES

• Acid pKa: 3.7056928
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.99531037
• LogD (pH = 7.4): -0.5145536
• Log P: 2.7886174
• Molar Refractivity: 57.7963 cm^3
• Polarizability: 22.400385 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

DETAILS

Toronto Research Chemicals - A514552

Labelled Alclofenac. Analgesic; antipyretic; anti-inflammatory.

REFERENCES

• Lambelin, G., Arzneim.-Forsch., 20, 610 (1970)
• Van, H., et al.: Curr. Ther. Res., 12, 551 (1970)