CAS No.26171-23-3,Tolmetin Suppliers

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Basic Information

Molecular Structure:
CAS No.:	26171-23-3
Name:	Tolmetin
Article Data:	25

Formula:	C₁₅H₁₅NO₃
Molecular Weight:	257.289
Synonyms:	Pyrrole-2-aceticacid, 1-methyl-5-p-toluoyl- (8CI);1-Methyl-5-p-toluoylpyrrole-2-acetic acid;5-[(p-Tolyl)carbonyl]-1-methylpyrrole-2-acetic acid;McN 2559;Tolmetine;
EINECS:	247-497-2
Density:	1.18 g/cm³
Melting Point:	156 °C
Boiling Point:	483.19 °C at 760 mmHg
Flash Point:	246.025 °C
Solubility:	222 mg/L in water
Appearance:	Off-white crystalline power
PSA:	59.30000
LogP:	2.19160

Synthetic route

: 52074-58-5
ethyl 2-(1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl)acetate

: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
With sodium hydroxide In methanol; water for 2h; Reflux;	100%
With sodium hydroxide for 0.5h; Heating;	95.2%
With water; sodium hydroxide at 60℃; for 2h; Temperature;	78.8%
With water at 70℃; for 24h; Alkaline conditions;	57.4 mg

: 26171-22-2
1-Methyl-5-(4-methylbenzoyl)pyrrole-2-acetonitrile

: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
Stage #1: 1-Methyl-5-(4-methylbenzoyl)pyrrole-2-acetonitrile With water; sodium hydroxide In ethanol for 6h; Reflux; Stage #2: With hydrogenchloride at 20℃;	98%
With sodium hydroxide In ethanol for 15h; Heating;	74%
With sodium hydroxide; sodium chloride In ethanol
In sodium hydroxide; ethanol
With sodium hydroxide; sodium chloride In ethanol

: 33369-52-7
methyl 1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate

: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
With lithium hydroxide In tetrahydrofuran; water at 20℃;	98%
With water; sodium hydroxide at 60℃; for 2h; Temperature;	82.2%
Stage #1: methyl 1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetate With water; sodium hydroxide at 20℃; for 48h; Inert atmosphere; Stage #2: With hydrogenchloride In water at 20℃; Inert atmosphere;	78%

: 35711-34-3
tolmetin sodium

: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
With hydrogenchloride In water	95%
With water at 20 - 25℃; for 1h; pH=1.5 - 4.0; Product distribution / selectivity; Acidic aqueous solution;
With water at 20℃; Acidic conditions;

: 1-Methyl-2-(2,2,2-trichloro-1-hydroxyethyl)-5-p-toluoylpyrrole

: 74-93-1
methylthiol

: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
With potassium hydroxide In water; dimethyl sulfoxide; ethyl acetate	89%

: C18H21NO3

: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
With sodium hydroxide at 60℃; for 2h;	75%

: 1-methyl-2-formyl-5-p-methylbenzylpyrrole

: 75-25-2
Bromoform

: 75-08-1
ethanethiol

: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
With potassium hydroxide In water; acetonitrile	70%

...Expand

: 1-Methyl-2-(2,2,2-trichloro-1-hydroxyethyl)-5-p-toluoylpyrrole

: 75-08-1
ethanethiol

: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
With potassium hydroxide In water; dimethyl sulfoxide; ethyl acetate	70%

: Tolmetin glucuronide

A: 6556-12-3, 489-91-8, 528-16-5, 552-12-5, 577-46-8, 643-33-4, 2240-07-5, 6294-16-2, 10133-02-5, 18402-78-3, 18968-14-4, 21179-08-8, 23018-83-9, 33599-45-0, 33599-46-1, 46171-67-9, 46171-69-1, 46172-26-3, 70021-34-0, 71031-08-8, 104195-06-4, 106499-29-0, 124817-72-7
D-glucuronic acid

B: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
With phosphate buffer at 37℃; for 6h; pH=7.4; Kinetics; Further Variations:; Reagents; Hydrolysis;

: 96-54-8
N-Methylpyrrole

: 26171-23-3
1-methyl-5-(p-toluoyl)pyrrole-2-acetic acid

Conditions

Conditions	Yield
Multi-step reaction with 5 steps 1: 1) POCl3 / 1) RT, 4 h, 2) 1,2-dichloroethane, 40 h 2: 50 percent / 1) POCl3 / 1) 1,2-dichloroethane, reflux, 30 min, 2) 50-60 deg C, 2 h 3: 60 percent / triton B / tetrahydrofuran / 4 h / Heating 4: 35 percent / HCl / ethanol / 70 h / Ambient temperature 5: 95.2 percent / 10percent aq. NaOH / 0.5 h / Heating View Scheme
Multi-step reaction with 5 steps 1.1: dichloromethane / 1 h / -10 - 0 °C / Inert atmosphere 1.2: 0.5 h / 0 °C / pH 10 / Inert atmosphere 1.3: 0.5 h / Inert atmosphere 2.1: hydrazine hydrate; potassium hydroxide / water / 8 h / 100 °C / Inert atmosphere 2.2: 20 °C / pH 2 / Inert atmosphere 3.1: toluene-4-sulfonic acid / 8 h / 70 °C / Inert atmosphere 4.1: DBN / toluene / 4 h / 115 °C / Inert atmosphere 5.1: water; sodium hydroxide / 48 h / 20 °C / Inert atmosphere 5.2: 20 °C / Inert atmosphere View Scheme
Multi-step reaction with 5 steps 1.1: dichloromethane / 1 h / -10 - 0 °C 1.2: 0.5 h / -10 - 0 °C / pH 10 2.1: hydrazine hydrate; potassium hydroxide / water / 5 h / 100 °C 3.1: potassium carbonate / dichloromethane / 3 h / 30 °C 4.1: o-xylene / 24 h / 145 °C 5.1: sodium hydroxide / methanol; water / 2 h / 30 °C View Scheme

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Specification

The Tolmetin, with the CAS registry number 26171-23-3, is also known as 2-[1-Methyl-5-(4-methylbenzoyl)-pyrrol-2-yl]acetic acid. It belongs to the product category of API intermediates. Its EINECS number is 247-497-2. This chemical's molecular formula is C₁₅H₁₅NO₃ and molecular weight is 257.29. What's more, its systematic name is [1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid. Its classification codes are: (1)Analgesics; (2)Analgesics, Non-Narcotic; (3)Anti-Inflammatory Agents; (4)Anti-inflammatory; (5)Anti-inflammatory agents, non-steroidal; (6)Antirheumatic Agents; (7)Cyclooxygenase inhibitors; (8)Drug / Therapeutic Agent; (9)Enzyme Inhibitors; (10)Peripheral Nervous System Agents; (11)Reproductive Effect; (12)Sensory System Agents. This chemical is a non-steroidal anti-inflammatory drug of the arylalkanoic acids. It is used primarily to reduce hormones that cause pain, swelling, tenderness, and stiffness in conditions such as osteoarthritis and rheumatoid arthritis, including juvenile rheumatoid arthritis.

Physical properties of Tolmetin are: (1)ACD/LogP: 2.68; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.38; (4)ACD/LogD (pH 7.4): -0.39; (5)ACD/BCF (pH 5.5): 3.23; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 34.50; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 4; (10)#H bond donors: 1; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 59.3 Å²; (13)Index of Refraction: 1.582; (14)Molar Refractivity: 72.717 cm³; (15)Molar Volume: 217.982 cm³; (16)Polarizability: 28.827×10^-24cm³; (17)Surface Tension: 43.56 dyne/cm; (18)Density: 1.18 g/cm³; (19)Flash Point: 246.025 °C; (20)Enthalpy of Vaporization: 78.814 kJ/mol; (21)Boiling Point: 483.19 °C at 760 mmHg; (22)Vapour Pressure: 0 mmHg at 25°C.

Preparation: this chemical can be prepared by [1-methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid ethyl ester by heating. This reaction will need reagent 10percent aq. NaOH with the reaction time of 30 min. The yield is about 95.2%.

Tolmetin can be prepared by [1-methyl-5-(4-methyl-benzoyl)-1H-pyrrol-2-yl]-acetic acid ethyl ester by heating

You can still convert the following datas into molecular structure:
(1)SMILES: O=C(c1ccc(n1C)CC(=O)O)c2ccc(cc2)C
(2)Std. InChI: InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18)
(3)Std. InChIKey: UPSPUYADGBWSHF-UHFFFAOYSA-N

The toxicity data is as follows:

Organism	Test Type	Route	Reported Dose (Normalized Dose)	Effect	Source
mammal (species unspecified)	LD50	oral	300mg/kg (300mg/kg)		Indian Journal of Medical Research. Vol. 81, Pg. 621, 1985.
mouse	LD50	intraperitoneal	600mg/kg (600mg/kg)		Farmaco, Edizione Scientifica. Vol. 38, Pg. 90, 1983.
mouse	LD50	intravenous	680mg/kg (680mg/kg)		Iyakuhin Kenkyu. Study of Medical Supplies. Vol. 8, Pg. 45, 1977.
mouse	LD50	oral	914mg/kg (914mg/kg)		Farmaco, Edizione Scientifica. Vol. 38, Pg. 90, 1983.
mouse	LD50	unreported	1107mg/kg (1107mg/kg)		Yaoxue Tongbao. Bulletin of Pharmacology. Vol. 19, Pg. 460, 1984.
rat	LD50	oral	293mg/kg (293mg/kg)	GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH	Arzneimittel-Forschung. Drug Research. Vol. 25, Pg. 1526, 1975.
rat	LD50	rectal	744mg/kg (744mg/kg)		Archivos de Farmacologia y Toxicologia. Vol. 5, Pg. 257, 1979.