2-methoxyphenyl 2-{2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetamido}acetate

• ChemBase ID: 70612
• Molecular Formular: C24H24N2O5
• Molecular Mass: 420.45776
• Monoisotopic Mass: 420.16852188
• SMILES: C(=O)(CNC(=O)Cc1n(c(cc1)C(=O)c1ccc(cc1)C)C)Oc1c(cccc1)OC
• Canonical SMILES: COc1ccccc1OC(=O)CNC(=O)Cc1ccc(n1C)C(=O)c1ccc(cc1)C
• InChI: InChI=1S/C24H24N2O5/c1-16-8-10-17(11-9-16)24(29)19-13-12-18(26(19)2)14-22(27)25-15-23(28)31-21-7-5-4-6-20(21)30-3/h4-13H,14-15H2,1-3H3,(H,25,27)
• InChIKey: CWJNMKKMGIAGDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methoxyphenyl 2-{2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetamido}acetate
• IUPAC Traditional name: amtolmetin guacil
• Synonyms: N-[2-[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]glycine 2-Methoxyphenyl Ester; Amtolmethin Guacil; Amtolmetin Guacyl; Amtolmetin Guacil; 2-Methoxyphenyl 2-(2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetamido)acetate

Database IDs

• CAS Number: 87344-06-7
• MDL Number: MFCD00866153
• PubChem SID: 162036327
• PubChem CID: 65655

CALCULATED PROPERTIES

• Acid pKa: 12.1163025
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.2682288
• LogD (pH = 7.4): 3.2682216
• Log P: 3.268229
• Molar Refractivity: 116.2062 cm^3
• Polarizability: 44.650116 Å^3
• Polar Surface Area: 86.63 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%; 97%

DETAILS

Toronto Research Chemicals - A635350

Analgesic; anti-inflammatory used in the treatment of rheumatoid arthritis,

REFERENCES

• Montrone, F., et al.: J. Int. Med. Res., 28, 91 (2000)
• Tubaro, E., et al.: Eur. J. Pharmacol., 467, 173 (2000)
• Cherkasov, A., et al.: Int. J. Mol. Sci., 6, 63 (2000)