JWH 398 N-(4-hydroxypentyl) metabolite
Basic information
- CAS
1537889-06-7- Standard SMILES
CC(O)CCCn1cc(C(=O)c2ccc(Cl)c3ccccc23)c2ccccc21- InChIKey
KDHNVFXZDOAZAI-UHFFFAOYSA-N- Molecular formula
- C24H22ClNO2
- Average molar mass
- 391.9 g/mol
- Monoisotopic mass
- 391.1339066
Names & identifiers
- Preferred name
- JWH 398 N-(4-hydroxypentyl) metabolite
- IUPAC
- (4-chloronaphthalen-1-yl)-[1-(4-hydroxypentyl)indol-3-yl]methanone
- English name
- JWH 398 N-(4-hydroxypentyl) metabolite
- Molecular formula
- C24H22ClNO2
- Molecular weight
- 391.89
Names & synonyms
JWH 398 N-(4-hydroxypentyl) metabolite1537889-06-7(4-chloronaphthalen-1-yl)-[1-(4-hydroxypentyl)indol-3-yl]methanoneJWH398N-(4-Hydroxypentyl)MetaboliteKDHNVFXZDOAZAI-UHFFFAOYSA-NDTXSID001017773MLC88906JWH-398 N-(4-hydroxypentyl) metabolite(4-chloro-1-naphthyl)-[1-(4-hydroxypentyl)indol-3-yl]methanone(4-Chloronaphthalen-1-yl)[1-(4-hydroxypentyl)-1H-indol-3-yl]methanone4-Chloro-1-naphthalenyl)[1-(4-hydroxypentyl)-1H-indol-3-yl]methanoneMethanone, (4-chloro-1-naphthalenyl)[1-(4-hydroxypentyl)-1H-indol-3-yl]-
Database identifiers
- CAS
1537889-06-7- PubChem CID
- 91730331
- DTXSID
DTXSID001017773
Properties
Computed structural properties
- XLogP
- 5.6
- Topological polar surface area
- 42.2 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 6
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 541
Physicochemical properties
- Boiling point
- 606.7 · 606.7±45.0 °C(Predicted)
- Density
- 1.23 · 1.23±0.1 g/cm3(Predicted)
- solubility
- 20 mg/ml; · DMF: 20 mg/ml; DMSO: 25 mg/ml; Ethanol: 15 mg/ml
- pka
- 15.19 · 15.19±0.20(Predicted)
Chemistry & industry
Applications
UsesJWH 398 N-(4-Hydroxypentyl) Metabolite is a metabolite of JWH-398 (J211900), a synthetic cannabimimetic indole derivative that acts as both a cannabinoid receptor CB1 and CB2 agonist.
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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