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| CAS No.: | 64490-92-2 |
|---|---|
| Name: | Sodium tolmetin dihydrate |
| Molecular Structure: | |
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| Formula: | C15H14NNaO3.2H2O |
| Molecular Weight: | 315.30 |
| Synonyms: | 1H-Pyrrole-2-aceticacid, 1-methyl-5-(4-methylbenzoyl)-, sodium salt, dihydrate (9CI);1H-Pyrrole-2-aceticacid, 1-methyl-5-(4-methylbenzoyl)-, sodium salt, hydrate (1:1:2);Tolmetin sodium;Tolumetin sodium dihydrate;1-Methyl-5-(p-toluoyl)pyrrole-2-acetic acid sodium salt dihydrate; |
| EINECS: | 252-687-3 |
| Melting Point: | 155-157 (dec.) |
| Boiling Point: | 483.2°C at 760 mmHg |
| Flash Point: | 246°C |
| Solubility: | Soluble in water |
| Appearance: | crystalline solid |
| Hazard Symbols: |
 Xn
|
| Risk Codes: | 22-38 |
| Safety: | 36 |
| PSA: | 80.59000 |
| LogP: | 0.72830 |
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Specification
The Sodium tolmetin dihydrate, with the CAS registry number 64490-92-2, is also known as 1-Methyl-5-(p-toluoyl)pyrrole-2-acetic acid sodium salt dihydrate. It belongs to the product categories of API intermediates; Aromatics; Heterocycles; Intermediates & Fine Chemicals; Pharmaceuticals. This chemical's molecular formula is C15H14NNaO3.2H2O and molecular weight is 315.30. What's more, its systematic name is Sodium [1-methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetate hydrate (1:1:2). Its classification codes are: (1)Anti-inflammatory; (2)Drug / Therapeutic Agent; (3)Reproductive Effect. This chemical has been used as anti-inflammatory.
Physical properties of Sodium tolmetin dihydrate are: (1)#H bond acceptors: 6; (2)#H bond donors: 5; (3)#Freely Rotating Bonds: 4; (4)Polar Surface Area: 80.59 Å2.
When you are using this chemical, please be cautious about it as the following:
This chemical is harmful if swallowed and is irritating to skin. When using it, you need to wear suitable protective clothing.
You can still convert the following datas into molecular structure:
(1)SMILES: [Na+].O=C([O-])Cc2ccc(C(=O)c1ccc(cc1)C)n2C.O.O
(2)Std. InChI: InChI=1S/C15H15NO3.Na.2H2O/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);;2*1H2/q;+1;;/p-1
(3)Std. InChIKey: QQILXENAYPUNEA-UHFFFAOYSA-M
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intraperitoneal | 550mg/kg (550mg/kg) | European Patent Application. Vol. #134763. | |
| mouse | LD50 | intravenous | > 622mg/kg (622mg/kg) | GASTROINTESTINAL: ULCERATION OR BLEEDING FROM LARGE INTESTINE BLOOD: CHANGES IN SPLEEN | Kiso to Rinsho. Clinical Report. Vol. 11, Pg. 1099, 1977. |
| mouse | LD50 | oral | 899mg/kg (899mg/kg) | European Patent Application. Vol. #134763, | |
| mouse | LD50 | subcutaneous | 670mg/kg (670mg/kg) | GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) | Kiso to Rinsho. Clinical Report. Vol. 11, Pg. 1099, 1977. |
| rat | LD50 | intraperitoneal | 612mg/kg (612mg/kg) | European Patent Application. Vol. #134763. | |
| rat | LD50 | intravenous | > 724mg/kg (724mg/kg) | GASTROINTESTINAL: ULCERATION OR BLEEDING FROM STOMACH BLOOD: CHANGES IN SPLEEN | Kiso to Rinsho. Clinical Report. Vol. 11, Pg. 1099, 1977. |
| rat | LD50 | oral | 914mg/kg (914mg/kg) | European Patent Application. Vol. #134763. | |
| rat | LD50 | subcutaneous | 1050mg/kg (1050mg/kg) | BEHAVIORAL: CONVULSIONS OR EFFECT ON SEIZURE THRESHOLD BEHAVIORAL: SOMNOLENCE (GENERAL DEPRESSED ACTIVITY) GASTROINTESTINAL: "HYPERMOTILITY, DIARRHEA" | Kiso to Rinsho. Clinical Report. Vol. 11, Pg. 1099, 1977. |