JWH 018 N-pentanoic acid metabolite

Base Information

• Chemical Name: JWH 018 N-pentanoic acid metabolite
• CAS No.: 1254475-87-0
• Molecular Formula: C₂₄H₂₁NO₃
• Molecular Weight: 371.436
• DSSTox Substance ID: DTXSID001016375
• Nikkaji Number: J2.967.082J
• ChEMBL ID: CHEMBL3526290

Synonyms:JWH 018 N-pentanoic acid metabolite;1254475-87-0;5-[3-(naphthalene-1-carbonyl)indol-1-yl]pentanoic acid;CHEMBL3526290;JWH-018 N-Pentyl-5-carboxylic Acid;5-(3-(1-Naphthoyl)-1H-indol-1-yl)pentanoic acid;SCHEMBL16280633;CHEBI:183693;DTXSID001016375;BDBM50088441;JWH-018 N-pentanoic acid metabolite;5-[3-(1-Naphthylcarbonyl)-1H-indole-1-yl]pentanoic acid

Chemical Property of JWH 018 N-pentanoic acid metabolite

Chemical Property:

• Boiling Point: 629.5±35.0 °C(Predicted)
• Density: 1.20±0.1 g/cm3(Predicted)
• XLogP3: 4.7
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 7
• Exact Mass: 371.15214353
• Heavy Atom Count: 28
• Complexity: 562

Purity/Quality:

JWH-018N-Pentyl-5-carboxylicAcid(100ug/mLinMethanol) ^*data from reagent suppliers

Safty Information:

• Pictogram(s):  
• Hazard Codes: 

MSDS Files:

Useful:

• Canonical SMILES: C1=CC=C2C(=C1)C=CC=C2C(=O)C3=CN(C4=CC=CC=C43)CCCCC(=O)O
• Description: JWH 018 is a mildly selective agonist of the peripheral cannabinoid (CB2) receptor, derived from the aminoalkylindole WIN 55,212-2. The Ki values for binding central cannabinoid (CB1) and CB2 receptors are 9.0 and 2.94 nM, respectively, for a CB1:CB2 ratio of 3.06. JWH 018 is one of several synthetic CBs which have been included in smoking mixtures. JWH 018 N-pentanoic acid metabolite is a minor urinary metabolite of JWH 018, characterized by carboxylation of the N-alkyl chain. In urine samples, this metabolite is almost completely glucuronidated.

Technology Process of JWH 018 N-pentanoic acid metabolite

There total 2 articles about JWH 018 N-pentanoic acid metabolite which guide to synthetic route it. The literature collected by LookChem mainly comes from the sharing of users and the free literature resources found by Internet computing technology. We keep the original model of the professional version of literature to make it easier and faster for users to retrieve and use. At the same time, we analyze and calculate the most feasible synthesis route with the highest yield for your reference as below:

synthetic route:

Reference yield: 78.0%

ethyl 5-[3-(naphthalene-1-carbonyl)-1H-indol-1-yl]pentanoate (1541244-61-4) → 5-[3-(naphthalene-1-carbonyl)-1H-indol-1-yl]pentanoic acid (1254475-87-0)

Guidance literature:

With water; sodium hydroxide; In methanol; at 50 ℃; for 2h;

DOI:10.1021/acs.jmedchem.6b00516

Reference yield:

ethyl 5-bromovalerate (14660-52-7) + (1H-indol-3-yl)(naphthalene-1-yl)methanone (109555-87-5) → 5-[3-(naphthalene-1-carbonyl)-1H-indol-1-yl]pentanoic acid (1254475-87-0)

Guidance literature:

Multi-step reaction with 2 steps

1.1: sodium hydride / N,N-dimethyl-formamide; mineral oil / 1 h / 0 °C / Inert atmosphere

1.2: 0 - 20 °C / Inert atmosphere

2.1: sodium hydroxide; water / methanol / 2 h / 50 °C

With water; sodium hydride; sodium hydroxide; In methanol; N,N-dimethyl-formamide; mineral oil;

DOI:10.1021/acs.jmedchem.6b00516

Reference yield:

5-[3-(naphthalene-1-carbonyl)-1H-indol-1-yl]pentanoic acid (1254475-87-0) + UDP-glucuronic acid (2616-64-0) → C30H29NO9 (1307803-54-8)

Guidance literature:

With human liver microsomes; In dimethyl sulfoxide; at 37 ℃; for 1.5h; pH=7.4; Reagent/catalyst; Kinetics; aq. buffer; Microbiological reaction;

DOI:10.1124/dmd.111.040709

upstream raw materials:

ethyl 5-bromovalerate

(1H-indol-3-yl)(naphthalene-1-yl)methanone

ethyl 5-[3-(naphthalene-1-carbonyl)-1H-indol-1-yl]pentanoate

Downstream raw materials:

C₃₀H₂₉NO₉

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