Basic information
- Name:
Glycine,N-[2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]-, 2-methoxyphenyl ester
- Superlist Name:
- Amtolmetin guacil
- CAS No.:
87344-06-7
- Molecular Structure:
![Molecular Structure of 87344-06-7 (Glycine,N-[2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]-, 2-methoxyphenyl ester)](http://www.lookchem.com/300w/2010/0624/87344-06-7.jpg)
- Formula:
- C24H24N2O5
- Molecular Weight:
- 420.46
- Deleted CAS:
- 104076-16-6
- Synonyms:
- Glycine,N-[[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]-, 2-methoxyphenyl ester(9CI);Amtolmethin guacil;N-((1-Methyl-5-p-toluoylpyrrol-2-yl)acetyl)glycine o-methoxyphenyl ester;Amtolmetin guacyl;MED 15;ST 679;2-Methoxyphenyl 1-methyl-5-p-methylbenzoylpyrrole-2-acetoamidoacetate;
- Density:
- 1.19 g/cm3
- Melting Point:
- 116-119 °C
- Boiling Point:
- 663.3 °C at 760 mmHg
- Flash Point:
- 354.9 °C
- Solubility:
- 3.003 mg/L in water at 25 °C
- Appearance:
- white needle-shaped crystal
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Specification
The Glycine,N-[2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]-, 2-methoxyphenyl ester, with the CAS registry number 87344-06-7, has the systematic name of 2-methoxyphenyl N-{[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl}glycinate. This chemical's molecular formula is C24H24N2O5 and molecular weight is 420.46. Its classification codes are: (1)Analgesics; (2)Analgesics, Non-Narcotic; (3)Anti-Inflammatory Agents; (4)Anti-inflammatory agents, non-steroidal; (5)Antirheumatic Agents; (6)Drug / Therapeutic Agent; (7)Peripheral Nervous System Agents; (8)Sensory System Agents. It is used as an analgesic and anti-inflammatory in the treatment of rheumatoid arthritis. Amtolmetin guacil will hydrolyse into following metabolites such as Tolmetin, MED5 and Guiacol.
The characteristics of Glycine,N-[2-[1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetyl]-, 2-methoxyphenyl ester are as followings: (1)ACD/LogP: 2.35; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 2.35; (4)ACD/LogD (pH 7.4): 2.35; (5)ACD/BCF (pH 5.5): 36.09; (6)ACD/BCF (pH 7.4): 36.09; (7)ACD/KOC (pH 5.5): 453.34; (8)ACD/KOC (pH 7.4): 453.34; (9)#H bond acceptors: 7; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 77.84 Å2; (13)Index of Refraction: 1.583; (14)Molar Refractivity: 117.29 cm3; (15)Molar Volume: 350.8 cm3; (16)Polarizability: 46.5×10-24cm3; (17)Surface Tension: 43.9 dyne/cm; (18)Density: 1.19 g/cm3; (19)Flash Point: 354.9 °C; (20)Enthalpy of Vaporization: 97.56 kJ/mol; (21)Boiling Point: 663.3 °C at 760 mmHg; (22)Vapour Pressure: 1.84E-17 mmHg at 25°C.
Addtionally, the following datas could be converted into the molecular structure:
(1)SMILES: O=C(c1ccc(n1C)CC(=O)NCC(=O)Oc2ccccc2OC)c3ccc(cc3)C
(2)InChI: InChI=1/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)
(3)InChIKey: CWJNMKKMGIAGDK-UHFFFAOYAI
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 1370mg/kg (1370mg/kg) | British UK Patent Application. Vol. #2115417. | |
| mouse | LD50 | oral | > 1500mg/kg (1500mg/kg) | British UK Patent Application. Vol. #2115417. | |
| rat | LD50 | intraperitoneal | 1100mg/kg (1100mg/kg) | British UK Patent Application. Vol. #2115417. | |
| rat | LD50 | oral | 1450mg/kg (1450mg/kg) | British UK Patent Application. Vol. #2115417. |