Tolmetin

C₁₅H₁₅NO₃CAS 26171-23-3257.29 g/mol

Open in Covalent MOL file

Carboxylic acid Ketone

Properties

Molecular formula: C₁₅H₁₅NO₃
Molar mass: 257.29 g/mol
Exact mass: 257.1052 Da
Melting point: 155–157 °C (decomposes)
pKa: 3.5
logP: 2.19Crippen estimate
Polar surface area: 59.3 Å²
H-bond donors / acceptors: 1 / 2
Rotatable bonds: 4

Hazards

Danger

H301 Toxic if swallowed33.3% of notifiers
H302 Harmful if swallowed66.7% of notifiers
H315 Causes skin irritation100% of notifiers
H319 Causes serious eye irritation100% of notifiers
H335 May cause respiratory irritation66.7% of notifiers

Aggregated from 3 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P264+P265, P270, P271, P280, P301+P316, P301+P317, P302+P352, P304+P340, P305+P351+P338, P319, P321, P330, P332+P317, P337+P317, P362+P364, P403+P233, P405, P501

Identifiers

CAS number

26171-23-3

SMILES

Cc1ccc(C(=O)c2ccc(CC(=O)O)n2C)cc1

InChIKey

UPSPUYADGBWSHF-UHFFFAOYSA-N

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)

Weigh it out

Type any one amount. The others follow from the molar mass.

Names and synonyms

8 names

1H-Pyrrole-2-acetic acid, 1-methyl-5-(4-methylbenzoyl)-
Pyrrole-2-acetic acid, 1-methyl-5-p-toluoyl-
1-Methyl-5-(4-methylbenzoyl)-1H-pyrrole-2-acetic acid
1-Methyl-5-p-toluoylpyrrole-2-acetic acid
McN 2559
5-[(p-Tolyl)carbonyl]-1-methylpyrrole-2-acetic acid
Tolmetine
2-[1-Methyl-5-(4-methylbenzoyl)-1H-pyrrol-2-yl]acetic acid

Work with Tolmetin

Predict the NMR spectrum1H and 13C shifts with multiplicities Make a solutionWhat to weigh for any molarity and volume Check drug-likenessLipinski, Veber and lead-likeness Isotope patternExact mass and the mass spectrum pattern

Stereoisomers, salts and isotopologues

The same compound in another form: other stereochemistry, a salt or hydrate, the free acid or base, or an isotope-labelled version.

Tolmetin sodium dihydrate64490-92-2Salt

Similar compounds

Amtolmetin guacil87344-06-752 % similar p-Tolylacetic acid622-47-949 % similar 4,4'-Dimethylbenzophenone611-97-245 % similar 4-(4-Methylphenyl)-4-oxobutanoic acid4619-20-944 % similar 3-(P-Tolyl)propionic acid1505-50-644 % similar p-Methylhippuric acid27115-50-043 % similar 1-Methyl-1H-pyrrole-2-acetic acid21898-59-941 % similar 4-Methylbenzophenone134-84-940 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

(αR)-α-(Acetylamino)-2-naphthalenepropanoic acid37440-01-0

Elsewhere

PubChem CAS Common Chemistry NIST WebBook