rac-Ibuprofen Carboxymethyl Ester - CAS 1797132-75-2
Catalog: |
BB063936 |
Product Name: |
rac-Ibuprofen Carboxymethyl Ester |
CAS: |
1797132-75-2 |
Synonyms: |
2-(4-Isobutylphenyl)propionic Acid Carboxymethyl Ester |
IUPAC Name: | 2-[2-[4-(2-methylpropyl)phenyl]propanoyloxy]acetic acid |
Description: | rac-Ibuprofen Carboxymethyl Ester is the condensation product from rac-Ibuprofen (I140000) and Glycolic Acid (G645600) . rac-Ibuprofen (I140000) generally acts as a selective cyclooxygenase inhibitor and is classified as an NSAID. |
Molecular Weight: | 264.32 |
Molecular Formula: | C15H20O4 |
Canonical SMILES: | CC(C)CC1=CC=C(C=C1)C(C)C(=O)OCC(=O)O |
InChI: | InChI=1S/C15H20O4/c1-10(2)8-12-4-6-13(7-5-12)11(3)15(18)19-9-14(16)17/h4-7,10-11H,8-9H2,1-3H3,(H,16,17) |
InChI Key: | MHZFVXQDFWTOCN-UHFFFAOYSA-N |
References: | Busson, M., et al. J. Int. Med Res., 14, 53 (1986); Meade, E.A., et al. J. Biol. Chem., 268, 6610 (1993); Davies, N.M., et al. Clin. Pharmacokinet., 34, 101 (1998). |
Complexity: | 303 |
Compound Is Canonicalized: | Yes |
Covalently-Bonded Unit Count: | 1 |
Defined Atom Stereocenter Count: | 0 |
Defined Bond Stereocenter Count: | 0 |
Exact Mass: | 264.13615911 |
Formal Charge: | 0 |
Heavy Atom Count: | 19 |
Hydrogen Bond Acceptor Count: | 4 |
Hydrogen Bond Donor Count: | 1 |
Isotope Atom Count: | 0 |
Monoisotopic Mass: | 264.13615911 |
Rotatable Bond Count: | 7 |
Topological Polar Surface Area: | 63.6Ų |
Undefined Atom Stereocenter Count: | 1 |
Undefined Bond Stereocenter Count: | 0 |
XLogP3: | 3.5 |
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