Tolmetin sodium dihydrate

CAT: 0931-T2550L-01Size: 50 mgDry Ice: NoHazardous: No

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CAT#:0931-T2550L-01Size:50 mg

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CAS Number

64490-92-2

Target

COX

Related Pathways

Immunology/Inflammation, Neuroscience

Purity

0.9957

Bioactivity

Tolmetin sodium dihydrate is a potent non-steroidal anti-inflammatory drug (NSAID) that acts as an orally active cyclooxygenase (COX) inhibitor. Tolmetin sodium dihydrate demonstrates inhibitory concentration (IC50) values of 0.35 μM and 0.82 μM for human COX-1 and COX-2 enzymes, respectively, and is widely used as a reference compound for studying the biochemical and pharmacodynamic properties of NSAID-mediated prostaglandin synthesis inhibition.

Smiles

O=C(CC1=CC=C(N1C)C(C2=CC=C(C)C=C2)=O)[O-].[Na+].O.O

Molecular Formula

C15H18NNaO5

Molecular Weight

315.3

Shipping Conditions

Ice Packs

Storage Temperature

-20°C

Chemical Information

Tolmetin sodium dihydrate

Tolmetin sodium dihydrate is an organic sodium salt that is the dihydrate form of tolmetin sodium. Used as a nonselective nonsteroidal anti-inflammatory drug. It has a role as a non-steroidal anti-inflammatory drug and an EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor. It is a hydrate and an organic sodium salt. It contains a tolmetin sodium.

CAS Number	64490-92-2
PubChem CID	23677829
IUPAC Name	sodium;2-[1-methyl-5-(4-methylbenzoyl)pyrrol-2-yl]acetate;dihydrate
Molecular Formula	C15H18NNaO5
Molecular Weight	315.30
Topological Polar Surface Area	64.1
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Heavy Atom Count	22
Formal Charge	0
Complexity	353

SMILES

CC1=CC=C(C=C1)C(=O)C2=CC=C(N2C)CC(=O)[O-].O.O.[Na+]

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

InChIKey

QQILXENAYPUNEA-UHFFFAOYSA-M

Chemical Structure

2D Structure

CAS: 64490-92-2

CID: 23677829

Formula: C15H18NNaO5

MW: 315.30

Interactive 3D Structure

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View on PubChem Raw 3D data

Computed Properties

Property	Value
Molecular Weight	315.30
Hydrogen Bond Donor Count	2
Hydrogen Bond Acceptor Count	5
Rotatable Bond Count	4
Exact Mass	315.10826696
Monoisotopic Mass	315.10826696
Topological Polar Surface Area	64.1 Å²
Heavy Atom Count	22
Formal Charge	0
Complexity	353
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently-Bonded Unit Count	4
Compound Is Canonicalized	Yes

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Tolmetin sodium dihydrate

Chemical Information

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