Bexarotene

C₂₄H₂₈O₂CAS 153559-49-0348.49 g/mol

Open in Covalent MOL file

Alkene Carboxylic acid

Properties

Molecular formula: C₂₄H₂₈O₂
Molar mass: 348.49 g/mol
Exact mass: 348.2089 Da
Melting point: 224–226 °C
Water solubility: insoluble
logP: 6.10Crippen estimate
Polar surface area: 37.3 Å²
H-bond donors / acceptors: 1 / 1
Rotatable bonds: 3

Hazards

Warning

H302 Harmful if swallowed11.1% of notifiers
H315 Causes skin irritation22.2% of notifiers
H319 Causes serious eye irritation11.1% of notifiers
H335 May cause respiratory irritation11.1% of notifiers
H361 Suspected of damaging fertility or the unborn child77.8% of notifiers
H413 May cause long lasting harmful effects to aquatic life11.1% of notifiers

Aggregated from 9 ECHA notifications, via PubChem; a share says how many notifiers assign that statement.

Precautionary statements

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

Identifiers

CAS number

153559-49-0

SMILES

C=C(c1ccc(C(=O)O)cc1)c1cc2c(cc1C)C(C)(C)CCC2(C)C

InChIKey

NAVMQTYZDKMPEU-UHFFFAOYSA-N

InChI

InChI=1S/C24H28O2/c1-15-13-20-21(24(5,6)12-11-23(20,3)4)14-19(15)16(2)17-7-9-18(10-8-17)22(25)26/h7-10,13-14H,2,11-12H2,1,3-6H3,(H,25,26)

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Names and synonyms

13 names · show all

Benzoic acid, 4-[1-(5,6,7,8-tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]-
4-[1-(5,6,7,8-Tetrahydro-3,5,5,8,8-pentamethyl-2-naphthalenyl)ethenyl]benzoic acid
LGD 1069
LG 1069
LG 100069
Targrexin
Targretyn
RO 26-4455
LG 69
Targretin
LG 69 (retinoid)
Targret
SR 11247

Work with Bexarotene

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

Similar compounds

4-[[(5,6,7,8-Tetrahydro-5,5,8,8-tetramethyl-2-naphthalenyl)carbonyl]amino]benzoic acid102121-60-853 % similar Tamibarotene94497-51-550 % similar 2-Methyl-1,4-benzenedicarboxylic acid5156-01-446 % similar 3,4-Dimethylbenzoic acid619-04-541 % similar 4-Methyl-3-(trifluoromethyl)benzoic acid261952-01-641 % similar 4,6-Dimethylisophthalic acid2790-09-241 % similar 3',4'-Dimethyl-biphenyl-4-carboxylic acid122294-09-141 % similar 3-Amino-4-methylbenzoic acid2458-12-041 % similar

Tanimoto similarity of circular fingerprints over the whole catalogue.

All similar compounds

Same formula

TTNPB71441-28-6

Elsewhere

PubChem CAS Common Chemistry NIST WebBook