RCS-4 N-(4-hydroxypentyl) metabolite
Basic information
- CAS
1448893-03-5- Standard SMILES
COc1ccc(C(=O)c2cn(CCCC(C)O)c3ccccc23)cc1- InChIKey
OAAZEFGKZWEFTG-UHFFFAOYSA-N- Molecular formula
- C21H23NO3
- Average molar mass
- 337.4 g/mol
- Monoisotopic mass
- 337.1677936
Names & identifiers
- Preferred name
- RCS-4 N-(4-hydroxypentyl) metabolite
- IUPAC
- [1-(4-hydroxypentyl)indol-3-yl]-(4-methoxyphenyl)methanone
- English name
- RCS-4 N-(4-hydroxypentyl) metabolite
- Molecular formula
- C21H23NO3
- Molecular weight
- 337.41
Names & synonyms
RCS-4 N-(4-hydroxypentyl) metabolite1448893-03-5[1-(4-hydroxypentyl)indol-3-yl]-(4-methoxyphenyl)methanoneSCHEMBL15478843OAAZEFGKZWEFTG-UHFFFAOYSA-NDTXSID701043094(1-(4-hydroxypentyl)-1H-indol-3-yl)(4-methoxyphenyl)methanoneMethanone, [1-(4-hydroxypentyl)-1H-indol-3-yl](4-methoxyphenyl)-
Database identifiers
- CAS
1448893-03-5- PubChem CID
- 89973121
- DTXSID
DTXSID701043094
Properties
Computed structural properties
- XLogP
- 3.7
- Topological polar surface area
- 51.5 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 3
- Rotatable bonds
- 7
- Heavy atoms
- 25
- Formal charge
- 0
- Complexity
- 433
Physicochemical properties
- Boiling point
- 539.3 · 539.3±40.0 °C(Predicted)
- Density
- 1.14 · 1.14±0.1 g/cm3(Predicted)
- solubility
- 5 mg/ml; · DMF: 5 mg/ml; DMSO: 3 mg/ml; Ethanol: 10 mg/ml; Ethanol:PBS (pH 7.2) (1:10): 0.1 mg/ml
- form
- A crystalline solid
- pka
- 15.19 · 15.19±0.20(Predicted)
Chemistry & industry
Applications
DescriptionRCS-4 is structurally similar to certain JWH compounds, synthetic cannabinoids used in herbal mixtures. RCS-4 itself has been identified in herbal mixtures.1 RCS-4 N-(4-hydroxypentyl) metabolite (Item No. 10936) is a potential metabolite of RCS-4. This product is intended for forensic and research applications.WARNING This product is not for human or veterinary use.
Related reactions
0 records
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Compound notes
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