1-pentyl-1H-indole-3-carboxylic acid
- Product Name
- 1-pentyl-1H-indole-3-carboxylic acid
- CAS No.
- 727421-73-0
- Chemical Name
- 1-pentyl-1H-indole-3-carboxylic acid
- Synonyms
- PB-22 3-carboxyindol metabolite;PB-22 3-carboxyindole metabolite;1-pentylindole-3-carboxylic acid;1-pentyl-1H-indole-3-carboxylic acid;1H-Indole-3-carboxylic acid, 1-pentyl-;PB-22 3-carboxyindole metabolite solution;1-pentyl-1H-indole-3-carboxylic acid, 10 mM in DMSO;1pentyl1Hindole3carboxylic acid,1 pentyl 1H indole 3 carboxylic acid
- CBNumber
- CB11632892
- Molecular Formula
- C14H17NO2
- Formula Weight
- 231.29
- MOL File
- 727421-73-0.mol
1-pentyl-1H-indole-3-carboxylic acid Property
- Boiling point:
- 418.3±18.0 °C(Predicted)
- Density
- 1.12±0.1 g/cm3(Predicted)
- storage temp.
- -20°C
- solubility
- DMF: 30 mg/ml; DMSO: 30 mg/ml; DMSO:PBS(pH7.2) (1:1): 0.5 mg/ml; Ethanol: 10 mg/ml
- form
- A crystalline solid
- pka
- 4.01±0.10(Predicted)
- Appearance
- White to off-white Solid
- Major Application
- forensics and toxicology
forensics and toxicology - InChI
- 1S/C14H17NO2/c1-2-3-6-9-15-10-12(14(16)17)11-7-4-5-8-13(11)15/h4-5,7-8,10H,2-3,6,9H2,1H3,(H,16,17)
- InChIKey
- HAPJUNILBCTRIJ-UHFFFAOYSA-N
- SMILES
- [n]1(c2c(c(c1)C(=O)O)cccc2)CCCCC
Safety
- RIDADR
- UN 1648 3 / PGII
- WGK Germany
- WGK 2
- HS Code
- 2933998090
- Storage Class
- 3 - Flammable liquids
- Hazard Classifications
- Acute Tox. 4 Dermal
Acute Tox. 4 Inhalation
Acute Tox. 4 Oral
Eye Irrit. 2
Flam. Liq. 2
Hazard and Precautionary Statements (GHS)
- Symbol(GHS)
-
- Signal word
- Danger
- Hazard statements
-
H225Highly Flammable liquid and vapour
H319Causes serious eye irritation
- Precautionary statements
-
P210Keep away from heat/sparks/open flames/hot surfaces. — No smoking.
P280Wear protective gloves/protective clothing/eye protection/face protection.
P301+P312IF SWALLOWED: call a POISON CENTER or doctor/physician IF you feel unwell.
P303+P361+P353IF ON SKIN (or hair): Remove/Take off Immediately all contaminated clothing. Rinse SKIN with water/shower.
P305+P351+P338IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing.
N-Bromosuccinimide Price
- Product number
- S-102
- Product name
- PB-22 3-carboxyindole metabolite solution
- Purity
- 100?μg/mL in acetonitrile, certified reference material, ampule of 1?mL, Cerilliant?
- Packaging
- 1mL
- Price
- $203
- Updated
- 2026/04/30
- Product number
- 14385
- Product name
- PB-22 3-carboxyindole metabolite
- Purity
- ≥98%
- Packaging
- 1mg
- Price
- $129
- Updated
- 2026/04/30
- Product number
- 14385
- Product name
- PB-22 3-carboxyindole metabolite
- Purity
- ≥98%
- Packaging
- 5mg
- Price
- $303
- Updated
- 2026/04/30
- Product number
- 14385
- Product name
- PB-22 3-carboxyindole metabolite
- Purity
- ≥98%
- Packaging
- 10mg
- Price
- $469
- Updated
- 2026/04/30
- Product number
- 14385
- Product name
- PB-22 3-carboxyindole metabolite
- Purity
- ≥98%
- Packaging
- 1mg
- Price
- $117
- Updated
- 2024/03/01
1-pentyl-1H-indole-3-carboxylic acid Chemical Properties,Usage,Production
Uses
PB-22 is an analog of the potent synthetic cannabinoid, JWH 018 , which differs by having 8-hydroxyquinoline replacing the naphthalene group of JWH 018. PB-22 3-carboxyindole metabolite is expected to be a metabolite of PB-22 that would be detectable both in serum and urine. The physiological and toxicological properties of this compound are not known. This product is intended for forensic and research applications.
Synthesis
1338925-20-4
727421-73-0
Step 1. Compound 34 (2.34 g, 9.44 mmol) was dissolved in 45 mL of ethanol and 5 mL of aqueous solution of KOH (85%, 1.87 g, 28.33 mmol) was added slowly and dropwise. The reaction mixture was stirred at room temperature overnight. Subsequently, KOH (85%, 1 g) was added additionally and the mixture was heated to 75 °C and maintained for 4 hours. Upon completion of the reaction, the reaction solution was acidified with 1 M HCl (2 x 25 mL) and extracted with ether (3 x 25 mL). The organic phases were combined and residual water and ethanol were removed under reduced pressure using acetonitrile as an azeotrope (about 4 times). Further concentration under reduced pressure afforded 1-pentyl-1H-indole-3-carboxylic acid (2.11 g, 92% yield). The product was characterized by 1H NMR (400 MHz, CDCl3): δ 8.27-8.20 (m, 1H), 7.93 (s, 1H), 7.42-7.37 (m, 1H), 7.33-7.28 (m, 2H), 4.17 (t, J = 7.2 Hz, 2H), 1.94-1.85 (m, 2H), 1.38-1.30 ( m, 4H), 0.90 (t, J = 6.9Hz, 3H).
References
[1] European Journal of Medicinal Chemistry, 2011, vol. 46, # 10, p. 5086 - 5098
1-pentyl-1H-indole-3-carboxylic acid Preparation Products And Raw materials
Raw materials
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