Toremifene citrate

C₃₂H₃₆ClNO₈CAS 89778-27-8598.09 g/mol

Open in Covalent MOL file

Alcohol Alkene Alkyl halide Carboxylic acid Ether Tertiary amine

Properties

Molecular formula: C₃₂H₃₆ClNO₈
Molar mass: 598.09 g/mol
Exact mass: 597.2129 Da
Melting point: 160–162 °C
logP: 4.97Crippen estimate
Polar surface area: 144.6 Å²
H-bond donors / acceptors: 4 / 6
Rotatable bonds: 14
Double bonds: ZE/Z, in SMILES order

Hazards

Danger

H302 Harmful if swallowed97.6% of notifiers
H318 Causes serious eye damage92.7% of notifiers
H400 Very toxic to aquatic life92.7% of notifiers
H410 Very toxic to aquatic life with long lasting effects92.7% of notifiers

Aggregated from 41 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

P264, P264+P265, P270, P273, P280, P301+P317, P305+P354+P338, P317, P330, P391, P501

Identifiers

CAS number

89778-27-8

SMILES

CN(C)CCOc1ccc(/C(=C(/CCCl)c2ccccc2)c2ccccc2)cc1.O=C(O)CC(O)(CC(=O)O)C(=O)O

InChIKey

IWEQQRMGNVVKQW-OQKDUQJOSA-N

InChI

InChI=1S/C26H28ClNO.C6H8O7/c1-28(2)19-20-29-24-15-13-23(14-16-24)26(22-11-7-4-8-12-22)25(17-18-27)21-9-5-3-6-10-21;7-3(8)1-6(13,5(11)12)2-4(9)10/h3-16H,17-20H2,1-2H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)/b26-25-;

Weigh it out

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

Names and synonyms

10 names

Ethanamine, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-buten-1-yl]phenoxy]-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Ethanamine, 2-[4-(4-chloro-1,2-diphenyl-1-butenyl)phenoxy]-N,N-dimethyl-, (Z)-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
Ethanamine, 2-[4-[(1Z)-4-chloro-1,2-diphenyl-1-butenyl]phenoxy]-N,N-dimethyl-, 2-hydroxy-1,2,3-propanetricarboxylate (1:1)
FC 1157a
NK 622
Fareston
NSC 613680
Acapodene
Z-Toremifene
GTx 006

Work with Toremifene citrate

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.

2-Hydroxy-1,2,3-propanetricarboxylic acid hydrate (1:1)5949-29-1Hydrate Citric acid77-92-9Free acid Toremifene89778-26-7Free base Trisodium citrate68-04-2Salt Potassium citrate866-84-2Salt Ammonium ferric citrate1185-57-5Salt Calcium citrate813-94-5Salt Disodium citrate144-33-2Salt Monosodium citrate18996-35-5Salt Piperazine citrate144-29-6Salt Triammonium citrate3458-72-8Salt Aluminium citrate31142-56-0Salt

Similar compounds

Tamoxifen10540-29-151 % similar Ospemifene128607-22-751 % similar 4-Hydroxytamoxifen68047-06-349 % similar 4-[1-[4-[2-(Dimethylamino)ethoxy]phenyl]-2-phenyl-1-buten-1-yl]phenol68392-35-849 % similar Droloxifene82413-20-546 % similar Donormil562-10-736 % similar Enclomiphene15690-57-036 % similar Clomiphene911-45-536 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue. All similar compounds

Elsewhere

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