L-152,804
Basic information
- CAS
6508-43-6- Standard SMILES
CC1(C)CC(=O)C(C2C3=C(CC(C)(C)CC3=O)Oc3ccccc32)C(=O)C1- InChIKey
XQDXIHYKAGHZRX-UHFFFAOYSA-N- Molecular formula
- C23H26O4
- Average molar mass
- 366.4 g/mol
- Monoisotopic mass
- 366.18310931
Overview
2-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione is a member of xanthenes.
Names & identifiers
- Preferred name
- L-152,804
- IUPAC
- 2-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione
- English name
- 5,5-Dimethyl-2-(2,3,4,9-tetrahydro-3,3-dimethyl-1OXO-1H-xanthen-9-yl)-1,3-cyclohexanedione
- Molecular formula
- C23H26O4
- Molecular weight
- 366.45
Names & synonyms
6508-43-6L-152,804L-152804UNII-AP9351PWPRAP9351PWPR1,3-Cyclohexanedione, 5,5-dimethyl-2-(1,2,3,4-tetrahydro-3,3-dimethyl-1-oxoxanthen-9-yl)-1,3-Cyclohexanedione, 5,5-dimethyl-2-(2,3,4,9-tetrahydro-3,3-dimethyl-1-oxo-1H-xanthen-9-yl)-9-(4,4-Dimethyl-2,6-dioxocyclohexyl)-1,2,3,4-tetrahydro-3,3-dimethyl-1-xanthenoneL152804RefChem:1517389-(2-hydroxy-4,4-dimethyl-6-oxo-1-cyclohexenyl)-3,3-dimethyl-4,9-dihydro-2H-xanthen-1-oneL 152804
Show more names
(S,S)-BRL-37344 sodiumL 152804, 10 mM in DMSO5,5-Mmethyl-2-(2,3,4,9-tetrahydro-3,3-dimethyl-1-oxo-1H-xanthen-9-yl)-1,3 cyclohexanedione
2-(3,3-dimethyl-1-oxo-2,3,4,9-tetrahydro-1H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione2-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dioneMFCD001841325,5-Dimethyl-2-(2,3,4,9-tetrahydro-3,3-dimethyl-1-oxo-1H-xanthen-9-yl)-1,3-cyclohexanedione5,5-Dimethyl-2-(2,3,4,9-tetrahydro-3,3-dimethyl-1oxo-1H-xanthen-9-yl)-1,3-cyclohexanedioneEnamine_001564SR-01000030470MLS001049248
Properties
Computed structural properties
- XLogP
- 3.4
- Topological polar surface area
- 60.4 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 1
- Heavy atoms
- 27
- Formal charge
- 0
- Complexity
- 707
Physicochemical properties
- Melting point
- 207 · 207-208 °C
- Boiling point
- 513.7 · 513.7±50.0 °C(Predicted)
- Density
- 1.2 · 1.20±0.1 g/cm3(Predicted)
- storage temp.
- 4 °C · Desiccate at +4°C
- solubility
- 5 mg/mL, · DMSO: soluble5mg/mL, clear (warmed)
- form
- powder
- pka
- 4.86 · 4.86±0.42(Predicted)
- color
- white to beige
- FDA UNII
- 9351 PWPR · AP9351PWPR
- Symbol(GHS)
- 6 · GHS06,GHS09
- Signal word
- Danger
- Hazard statements
- 301 · H301-H410
- Precautionary statements
- 273 · P273-P301+P310-P501
- Hazard Codes
- T,N
- Risk Statements
- 25 · 25-50/53
- Safety Statements
- 45 · 45-60-61
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Danger
H301 (100%): Toxic if swallowed [Danger Acute toxicity, oral]
P264, P270, P273, P301+P316, P321, P330, P391, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 39 reports by companies from 2 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesAcute Tox. 3 (100%)
Safety data
- wgk
- 3
- ridadr
- UN2811 - class 6.1 - PG 3 - EHS - Toxic solids, organic, n.o.s., HI: all
- risk_code
- 25-50/53
- Signal word
- Danger
- Symbol(GHS)
- GHS06,GHS09
- hazard_code
- T,N
- safety_code
- 45-60-61
- Hazard statements
- H301-H410
- Precautionary statements
- P273-P301+P310-P501
Chemistry & industry
Applications
UsesL-152,804 is a potent and orally available Y5 antagonist, which is the receptor postulated to be responsible for hypothalamic "feeding".
Additional notes
DefinitionChEBI: 2-(3,3-dimethyl-1-oxo-4,9-dihydro-2H-xanthen-9-yl)-5,5-dimethylcyclohexane-1,3-dione is a member of xanthenes.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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