Physicochemical Properties
| Molecular Formula | C7H7O3CL |
| Molecular Weight | 174.58168 |
| Exact Mass | 174.008 |
| CAS # | 32744-80-2 |
| PubChem CID | 593615 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 1.327 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 1 |
| Heavy Atom Count | 11 |
| Complexity | 131 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | OCc1cc(O)cc(Cl)c1O |
| InChi Key | GUIGFYWMQAYTBT-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C7H7ClO3/c8-6-2-5(10)1-4(3-9)7(6)11/h1-2,9-11H,3H2 |
| Chemical Name | 2-chloro-6-(hydroxymethyl)benzene-1,4-diol |
| HS Tariff Code | 2934.99.9001 |
| 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) |
Biological Activity
| ln Vitro | 3-Chlorogentisyl alcohol (Compound 1) (20 µM; 24 hours) antiproliferative action in Namalwa, U266 cells [1]. |
| Cell Assay |
Cell proliferation assay [1] Cell Types: Namalwa, U266 Cell Tested Concentrations: 20 µM Incubation Duration: 24 h Experimental Results: It has anti-proliferative activity, and the survival rates of Namalwa and U266 cells were 70.40% and 94.08% respectively. |
| References |
[1]. Exploring gabosine and chlorogentisyl alcohol derivatives from a marine-derived fungus as EcGUS inhibitors with informatic assisted approaches. European Journal of Medicinal Chemistry, 2022, 114699. |
| Additional Infomation |
Chlorogentisylalcohol is an organohalogen compound and a member of benzenediols. 3-Chlorogentisyl alcohol has been reported in Penicillium terrestre, Penicillium solitum, and other organisms with data available. |
Solubility Data
| Solubility (In Vitro) | DMSO : ~100 mg/mL (~572.80 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (14.32 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 (14.32 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. Solubility in Formulation 3: ≥ 2.5 mg/mL (14.32 mM) (saturation unknown) in 10% DMSO + 90% Corn Oil (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 corn oil and mix evenly. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 5.7280 mL | 28.6402 mL | 57.2803 mL | |
| 5 mM | 1.1456 mL | 5.7280 mL | 11.4561 mL | |
| 10 mM | 0.5728 mL | 2.8640 mL | 5.7280 mL |