Physicochemical Properties
| Molecular Formula | C9H10O3 |
| Molecular Weight | 166.18 |
| Exact Mass | 166.062 |
| CAS # | 495-78-3 |
| PubChem CID | 873 |
| Appearance | Off-white to light yellow solid powder |
| Density | 1.3±0.1 g/cm3 |
| Boiling Point | 335.9±17.0 °C at 760 mmHg |
| Melting Point | 86-89 °C(lit.) |
| Flash Point | 171.2±17.4 °C |
| Vapour Pressure | 0.0±0.8 mmHg at 25°C |
| Index of Refraction | 1.580 |
| LogP | 1.1 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 12 |
| Complexity | 156 |
| Defined Atom Stereocenter Count | 0 |
| InChi Key | CJBDUOMQLFKVQC-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C9H10O3/c10-8-4-2-1-3-7(8)5-6-9(11)12/h1-4,10H,5-6H2,(H,11,12) |
| Chemical Name | 3-(2-hydroxyphenyl)propanoic acid |
| 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
| Targets | Human Endogenous Metabolite Microbial Metabolite |
| References |
[1]. THE METABOLISM OF COUMARIN BY A MICROORGANISM. II. THE REDUCTION OF O-COUMARIC ACID TO MELILOTIC ACID. Biochemistry. 1964 Dec;3:1944-7. |
| Additional Infomation |
3-(2-hydroxyphenyl)propanoic acid is a monocarboxylic acid that is propionic acid in which one of the hydrogens at position 3 is substituted by a 2-hydroxyphenyl group. It has a role as a human xenobiotic metabolite, a bacterial xenobiotic metabolite, a fungal xenobiotic metabolite and a plant metabolite. It is a member of phenols and a monocarboxylic acid. It is functionally related to a propionic acid. It is a conjugate acid of a 3-(2-hydroxyphenyl)propanoate. 3-(2-Hydroxyphenyl)propanoic acid has been reported in Melilotus albus, Melilotus officinalis, and other organisms with data available. See also: Vaccinium myrtillus Leaf (part of). |
Solubility Data
| Solubility (In Vitro) |
DMSO: 250 mg/mL (1504.39 mM) H2O: ≥ 100 mg/mL (601.76 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.08 mg/mL (12.52 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 20.8 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: ≥ 2.08 mg/mL (12.52 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 20.8 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: ≥ 2.08 mg/mL (12.52 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 20.8 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 | 6.0176 mL | 30.0879 mL | 60.1757 mL | |
| 5 mM | 1.2035 mL | 6.0176 mL | 12.0351 mL | |
| 10 mM | 0.6018 mL | 3.0088 mL | 6.0176 mL |