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Sodium tolmetin dihydrate

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Name

Sodium tolmetin dihydrate

EINECS 252-687-3
CAS No. 64490-92-2 Density N/A
PSA 80.59000 LogP 0.72830
Solubility Soluble in water Melting Point 155-157 (dec.)
Formula C15H14NNaO3.2H2O Boiling Point 483.2°C at 760 mmHg
Molecular Weight 315.30 Flash Point 246°C
Transport Information N/A Appearance crystalline solid
Safety 36 Risk Codes 22-38
Molecular Structure Molecular Structure of 64490-92-2 (Sodium tolmetin dihydrate) Hazard Symbols HarmfulXn
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;

 

Sodium tolmetin dihydrate 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.

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