| Size | Price | |
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| Other Sizes |
| Targets |
6-Chloro-1-hexanol does not have a defined biological drug target because it is a chemical synthetic intermediate rather than a pharmacologically active compound. Its role in drug development is strictly upstream of biological activity: it is chemically transformed into an active pharmaceutical ingredient (Vilazodone) that targets the serotonin transporter (SERT) as a selective serotonin reuptake inhibitor (SSRI). The alcohol and chloride functional groups provide sites for further chemical modifications. As an intermediate, it is not intended to bind to any proteins or receptors in the body.
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|---|---|
| ln Vitro |
6-Chloro-1-hexanol is prepared by reacting it with sodium bromide in the presence of N,N-dimethylformamide and dibromomethane (2:1) as solvents. It is employed in the selective removal of 6-chloro-1-hexene from the ester of 6-chloro-1-hexanol.
No direct in vitro biological activity is reported for 6-Chloro-1-hexanol. However, it has been evaluated for immunotoxicological potential using alternative testing methods such as the Reduced Local Lymph Node Assay (rLLNA) to assess allergic contact dermatitis. The compound may be used in cell-based studies as a negative control or as a precursor to generate active metabolites, but the parent compound lacks intrinsic pharmacological activity. |
| ln Vivo |
The compound is not administered in vivo for therapeutic efficacy. Its relevance to animal models is limited to its use in the synthetic pathway to Vilazodone. Vilazodone itself has been extensively studied in animal models of depression (e.g., forced swim test in mice, tail suspension test, and chronic mild stress models), showing dose-dependent reductions in immobility and improvements in anhedonia. These effects are mediated by SERT inhibition and partial 5-HT1A receptor agonism.
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| Enzyme Assay |
6-Chloro-1-hexanol is not used in enzyme/receptor binding assays because it lacks structural elements for high-affinity binding. Instead, standard chemical reactivity assays are used to characterize it. For purity analysis, gas chromatography (GC) or high-performance liquid chromatography (HPLC) with UV detection is employed. For functional group analysis, titration of the hydroxyl group or chloride ion quantification by ion chromatography may be performed. No specific protocols for biological binding are available.
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| Cell Assay |
No cell-based experimental protocols exist for 6-Chloro-1-hexanol as a test article. However, during the synthesis of Viladazone intermediates, cell lines such as Caco-2 (intestinal epithelial) may be used to evaluate permeability of the final drug, but this does not involve the intermediate itself. For cytotoxicity assessment, the compound could be tested in HepG2 or HEK293 cells using MTT assays (48-hour treatment, 10-1000 uM range), but this is not standard.
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| Animal Protocol |
6-Chloro-1-hexanol is not directly tested in animal experiments. In the drug development process for Vilazodone, animal PK and efficacy studies use the final API, not the intermediate. A typical Vilazodone animal study: Male Sprague-Dawley rats are administered Vilazodone orally (1-30 mg/kg) and plasma concentrations are analyzed by LC-MS/MS. The forced swim test in mice (10-20 mg/kg i.p. or p.o.) measures immobility time. 6-Chloro-1-hexanol is not included in these assays.
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| ADME/Pharmacokinetics |
No pharmacokinetic data are available for 6-Chloro-1-hexanol because it is not a drug candidate. As a small lipophilic molecule (MW 136.62, logP ~2.0), it would likely be well absorbed if administered, but no ADME studies exist. Based on the drug Vilazodone (into which this intermediate is converted), oral bioavailability in humans is approximately 72% with peak plasma concentration at 4-5 hours, and metabolism occurs primarily via CYP3A4. The half-life of Vilazodone is approximately 25 hours. No such data exist for the intermediate.
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| Toxicity/Toxicokinetics |
6-Chloro-1-hexanol has low acute toxicity (LD50 oral >2000 mg/kg in rats predicted). It is a skin and eye irritant. The compound caused skin sensitization in some animal models (e.g., guinea pig maximization test). Inhalation of vapors or dust may cause respiratory irritation. Waste should be disposed according to local regulations for halogenated organic compounds. No carcinogenicity or reproductive toxicity data are available.
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| Additional Infomation |
6-Chloro-1-hexanol is not a drug and has not undergone any clinical trials. It is a pharmaceutical intermediate exclusively. Its sole significant commercial application is as a precursor to Vilazodone (Viibryd), an antidepressant approved by the FDA in 2011 for major depressive disorder (MDD). Unlike the intermediate, Vilazodone has a black box warning for suicidal thoughts and behaviors in children, adolescents, and young adults. 6-Chloro-1-hexanol is also used in agrochemical synthesis and as a bifunctional spacer in polymer chemistry.
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| Molecular Formula |
C6H13CLO
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|---|---|
| Molecular Weight |
136.62
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| Exact Mass |
136.065
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| CAS # |
2009-83-8
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| Related CAS # |
6-Chloro-1-hexanol-d6;1219794-83-8
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| PubChem CID |
74828
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| Appearance |
Colorless to light yellow liquid（Density：1.024 g/cm3）
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| Density |
1.0±0.1 g/cm3
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| Boiling Point |
212.8±0.0 °C at 760 mmHg
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| Melting Point |
129-130ºC
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| Flash Point |
98.9±0.0 °C
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| Vapour Pressure |
0.0±0.9 mmHg at 25°C
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| Index of Refraction |
1.444
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| LogP |
1.62
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| Hydrogen Bond Donor Count |
1
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| Hydrogen Bond Acceptor Count |
1
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| Rotatable Bond Count |
5
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| Heavy Atom Count |
8
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| Complexity |
39.5
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| Defined Atom Stereocenter Count |
0
|
| SMILES |
ClC([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])C([H])([H])O[H]
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| InChi Key |
JNTPTNNCGDAGEJ-UHFFFAOYSA-N
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| InChi Code |
InChI=1S/C6H13ClO/c7-5-3-1-2-4-6-8/h8H,1-6H2
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| Chemical Name |
6-chlorohexan-1-ol
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| HS Tariff Code |
2934.99.9001
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| Storage |
Powder -20°C 3 years 4°C 2 years In solvent -80°C 6 months -20°C 1 month |
| Shipping Condition |
Room temperature (This product is stable at ambient temperature for a few days during ordinary shipping and time spent in Customs)
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| Solubility (In Vitro) |
DMSO: 100 mg/mL (731.96 mM)
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|---|---|
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (18.30 mM) (saturation unknown) in 10% DMSO + 40% PEG300 + 5% Tween80 + 45% Saline (add these co-solvents sequentially from left to right, and one by one), clear solution.
For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 400 μL PEG300 and mix evenly; then add 50 μL Tween-80 to the above solution and mix evenly; then add 450 μL normal saline to adjust the volume to 1 mL. Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH₂ O to obtain a clear solution. Solubility in Formulation 2: ≥ 2.5 mg/mL (18.30 mM) (saturation unknown) in 10% DMSO + 90% (20% SBE-β-CD in Saline) (add these co-solvents sequentially from left to right, and one by one), clear solution. For example, if 1 mL of working solution is to be prepared, you can add 100 μL of 25.0 mg/mL clear DMSO stock solution to 900 μL of 20% SBE-β-CD physiological saline solution and mix evenly. Preparation of 20% SBE-β-CD in Saline (4°C，1 week): Dissolve 2 g SBE-β-CD in 10 mL saline to obtain a clear solution. View More
Solubility in Formulation 3: ≥ 2.5 mg/mL (18.30 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (add these co-solvents sequentially from left to right, and one by one), clear solution. |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 7.3196 mL | 36.5979 mL | 73.1957 mL | |
| 5 mM | 1.4639 mL | 7.3196 mL | 14.6391 mL | |
| 10 mM | 0.7320 mL | 3.6598 mL | 7.3196 mL |
*Note: Please select an appropriate solvent for the preparation of stock solution based on your experiment needs. For most products, DMSO can be used for preparing stock solutions (e.g. 5 mM, 10 mM, or 20 mM concentration); some products with high aqueous solubility may be dissolved in water directly. Solubility information is available at the above Solubility Data section. Once the stock solution is prepared, aliquot it to routine usage volumes and store at -20°C or -80°C. Avoid repeated freeze and thaw cycles.
Calculation results
Working concentration： mg/mL；
Method for preparing DMSO stock solution： mg drug pre-dissolved in μL DMSO (stock solution concentration mg/mL). Please contact us first if the concentration exceeds the DMSO solubility of the batch of drug.
Method for preparing in vivo formulation:：Take μL DMSO stock solution, next add μL PEG300, mix and clarify, next addμL Tween 80, mix and clarify, next add μL ddH2O，mix and clarify.
(1) Please be sure that the solution is clear before the addition of next solvent. Dissolution methods like vortex, ultrasound or warming and heat may be used to aid dissolving.
(2) Be sure to add the solvent(s) in order.
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