(±)-Trimebutine

C₂₂H₂₉NO₅CAS 39133-31-8387.48 g/mol

Open in Covalent MOL file

Ester Ether Tertiary amine

Properties

Molecular formula: C₂₂H₂₉NO₅
Molar mass: 387.48 g/mol
Exact mass: 387.2046 Da
Melting point: 79 °C
logP: 3.74Crippen estimate
Polar surface area: 57.2 Å²
H-bond donors / acceptors: 0 / 6
Rotatable bonds: 9

Hazards

Warning

H302 Harmful if swallowed23.1% of notifiers
H312 Harmful in contact with skin30.8% of notifiers
H332 Harmful if inhaled30.8% of notifiers
H413 May cause long lasting harmful effects to aquatic life15.4% of notifiers

Aggregated from 13 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P261, P264, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P317, P321, P330, P362+P364, P501

Identifiers

CAS number

39133-31-8

SMILES

CCC(COC(=O)c1cc(OC)c(OC)c(OC)c1)(c1ccccc1)N(C)C

InChIKey

LORDFXWUHHSAQU-UHFFFAOYSA-N

InChI

InChI=1S/C22H29NO5/c1-7-22(23(2)3,17-11-9-8-10-12-17)15-28-21(24)16-13-18(25-4)20(27-6)19(14-16)26-5/h8-14H,7,15H2,1-6H3

Weigh it out

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

Names and synonyms

6 names

Benzoic acid, 3,4,5-trimethoxy-, 2-(dimethylamino)-2-phenylbutyl ester
Trimebutine
Triton
Triton (pharmaceutical)
[2-(Dimethylamino)-2-phenylbutyl] 3,4,5-trimethoxybenzoate
2-(Dimethylamino)-2-phenylbutyl (-)-3,4,5-trimethoxybenzoate

Work with (±)-Trimebutine

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.

Trimebutine maleate34140-59-5Salt

Similar compounds

Ethyl 3,4,5-trimethoxybenzoate6178-44-551 % similar Trimethylolpropane tribenzoate54547-34-143 % similar Methyl 3,4,5-trimethoxybenzoate1916-07-043 % similar 8-(Diethylamino)octyl 3,4,5-trimethoxybenzoate hydrochloride53464-72-542 % similar Neopentyl glycol dibenzoate4196-89-837 % similar Ethyl (3,4,5-trimethoxybenzoyl)acetate3044-56-237 % similar Ethyl vanillate617-05-037 % similar Pentaerythrityl tetrabenzoate4196-86-537 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

PubChem CAS Common Chemistry NIST WebBook