Raloxifene

C₂₈H₂₇NO₄SCAS 84449-90-1473.59 g/mol

Open in Covalent MOL file

Ether Ketone Phenol Tertiary amine

Properties

Molecular formula: C₂₈H₂₇NO₄S
Molar mass: 473.59 g/mol
Exact mass: 473.1661 Da
Melting point: 143–147 °C
logP: 6.08Crippen estimate
Polar surface area: 70.0 Å²
H-bond donors / acceptors: 2 / 6
Rotatable bonds: 7

Hazards

Danger

H302 Harmful if swallowed33.3% of notifiers
H311 Toxic in contact with skin66.7% of notifiers
H315 Causes skin irritation33.3% of notifiers
H319 Causes serious eye irritation33.3% of notifiers
H332 Harmful if inhaled33.3% of notifiers
H335 May cause respiratory irritation33.3% of notifiers
H360 May damage fertility or the unborn child66.7% of notifiers
H411 Toxic to aquatic life with long lasting effects66.7% of notifiers

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

Precautionary statements

P203, P261, P262, P264, P264+P265, P270, P271, P273, P280, P301+P317, P302+P352, P304+P340, P305+P351+P338, P316, P317, P318, P319, P321, P330, P332+P317, P337+P317, P361+P364, P362+P364, P391, P403+P233, P405, P501

Identifiers

CAS number

84449-90-1

SMILES

O=C(c1ccc(OCCN2CCCCC2)cc1)c1c(-c2ccc(O)cc2)sc2cc(O)ccc12

InChIKey

GZUITABIAKMVPG-UHFFFAOYSA-N

InChI

InChI=1S/C28H27NO4S/c30-21-8-4-20(5-9-21)28-26(24-13-10-22(31)18-25(24)34-28)27(32)19-6-11-23(12-7-19)33-17-16-29-14-2-1-3-15-29/h4-13,18,30-31H,1-3,14-17H2

Weigh it out

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

Names and synonyms

7 names

Methanone, [6-hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]-
[6-Hydroxy-2-(4-hydroxyphenyl)benzo[b]thien-3-yl][4-[2-(1-piperidinyl)ethoxy]phenyl]methanone
LY 139481
Keoxifene
[2-(4-Hydroxyphenyl)-6-hydroxybenzo[b]thien-3-yl][4-(2-(1-piperidinyl)ethoxy)phenyl]methanone
[6-Hydroxy-2-(4-hydroxyphenyl)-1-benzothiophen-3-yl]-[4-(2-piperidin-1-ylethoxy)phenyl]methanone
2-(4-Hydroxyphenyl)-3-[4-[2-(piperidin-1-yl)ethoxy]benzoyl]-1-benzothiophen-6-ol

Work with Raloxifene

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.

Raloxifene hydrochloride82640-04-8Salt

Similar compounds

4-(2-Piperidinoethoxy)benzoic acid hydrochloride84449-80-944 % similar Bazedoxifene198481-32-243 % similar Bazedoxifene acetate198481-33-343 % similar N-(2-(p-Bromophenoxy)ethyl)pyrrolidine1081-73-836 % similar 4-(2-(Piperidin-1-yl)ethoxy)benzaldehyde26815-04-336 % similar Dyclonine586-60-736 % similar Lasofoxifene tartrate190791-29-836 % similar Methanone, (5-amino-2-butyl-3-benzofuranyl)[4-[3-(dibutylamino)propoxy]phenyl]-, ethanedioate (1:2)500791-70-835 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Elsewhere

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