CAS No.87344-06-7,Amtolmetin guacil Suppliers

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Basic Information

Molecular Structure:
CAS No.:	87344-06-7
Name:	Amtolmetin guacil

Formula:	C₂₄H₂₄N₂O₅
Molecular Weight:	420.465
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
PSA:	86.63000
LogP:	3.22830

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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)	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.