CHEMICAL AND PHYSICAL PROPERTIES
| Physical Description | Solid |
|---|---|
| Color/Form | CRYSTALS FROM ACETONITRILE |
| Melting Point | 156 dec °C |
| Solubility | 222 mg/L |
| LogP | 2.79 |
| Dissociation Constants | 3.5 |
| Collision Cross Section | 156.7 Ų [M+H]+ [CCS Type: TW] |
| Other Experimental Properties | PYRROLE-ACETIC ACID DERIVATIVE /TOLMETIN SODIUM/ |
COMPUTED DESCRIPTORS
| Molecular Weight | 257.28 g/mol |
|---|---|
| XLogP3 | 2.8 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 4 |
| Exact Mass | 257.10519334 g/mol |
| Monoisotopic Mass | 257.10519334 g/mol |
| Topological Polar Surface Area | 59.3 Ų |
| Heavy Atom Count | 19 |
| Formal Charge | 0 |
| Complexity | 347 |
| 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 | 1 |
| Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
Tolmetin is a monocarboxylic acid that is (1-methylpyrrol-2-yl)acetic acid substituted at position 5 on the pyrrole ring by a 4-methylbenzoyl group. Used in the form of its sodium salt dihydrate 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 member of pyrroles, a monocarboxylic acid and an aromatic ketone. It is a conjugate acid of a tolmetin(1-).