Physicochemical Properties
| Molecular Formula | C3H6BR2 |
| Molecular Weight | 201.89 |
| Exact Mass | 199.883 |
| CAS # | 109-64-8 |
| PubChem CID | 8001 |
| Appearance | Colorless to light yellow liquid |
| Density | 1.9±0.1 g/cm3 |
| Boiling Point | 167.0±0.0 °C at 760 mmHg |
| Melting Point | −34 °C(lit.) |
| Flash Point | 54.4±0.0 °C |
| Vapour Pressure | 2.3±0.3 mmHg at 25°C |
| Index of Refraction | 1.514 |
| LogP | 2.56 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 5 |
| Complexity | 12.4 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | BrC([H])([H])C([H])([H])C([H])([H])Br |
| InChi Key | VEFLKXRACNJHOV-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C3H6Br2/c4-2-1-3-5/h1-3H2 |
| Chemical Name | 1,3-dibromopropane |
| 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
| ADME/Pharmacokinetics |
Metabolism / Metabolites The metabolism of 1,3-dibromopropane had been investigated in the rat. Two conjugated metabolites have been isolated from the urine and identified as S-(3-hydroxypropyl)cysteine and N-acetyl-S-(3-hydroxypropyl)cysteine. An oxidation product, identified as beta-bromolactic acid, has been isolated as a urinary metabolite. 1,3-dibromopropane is not excreted unchanged in expired air or in the urine. Approx. 15% of the dose (100 mg/kg) is excreted as metabolic products over 50 h and 3.5% as CO2 within 6 h, indicating that oxidation is the main route of detoxication. Bromine is mainly absorbed via inhalation, but may also enter the body through dermal contact. Bromine salts can be ingested. Due to its reactivity, bromine quickly forms bromide and may be deposited in the tissues, displacing other halogens. (L626) |
| Toxicity/Toxicokinetics |
Toxicity Summary Bromine is a powerful oxidizing agent and is able to release oxygen free radicals from the water in mucous membranes. These free radicals are also potent oxidizers and produce tissue damage. In additon, the formation of hydrobromic and bromic acids will result in secondary irritation. The bromide ion is also known to affect the central nervous system, causing bromism. This is believed to be a result of bromide ions substituting for chloride ions in the in actions of neurotransmitters and transport systems, thus affecting numerous synaptic processes. (L626, L627, A543) Toxicity Data LD50: 473 mg/kg (Intraperitoneal, Mouse) (T14) Non-Human Toxicity Values LD50 Mouse ip 473 mg/kg |
| References |
[1]. Structure and activity of DmmA, a marine haloalkane dehalogenase. Protein Sci. 2012;21(2):239-248. |
| Additional Infomation | 1,3-Dibromopropane is an organobromide compound. Bromine is a halogen element with the symbol Br and atomic number 35. Diatomic bromine does not occur naturally, but bromine salts can be found in crustal rock. (L625) |
Solubility Data
| Solubility (In Vivo) |
Note: Listed below are some common formulations that may be used to formulate products with low water solubility (e.g. < 1 mg/mL), you may test these formulations using a minute amount of products to avoid loss of samples. Injection Formulations (e.g. IP/IV/IM/SC) Injection Formulation 1: DMSO : Tween 80： Saline = 10 : 5 : 85 (i.e. 100 μL DMSO stock solution → 50 μL Tween 80 → 850 μL Saline) *Preparation of saline: Dissolve 0.9 g of sodium chloride in 100 mL ddH ₂ O to obtain a clear solution. Injection Formulation 2: DMSO : PEG300 ：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL DMSO → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Injection Formulation 3: DMSO : Corn oil = 10 : 90 (i.e. 100 μL DMSO → 900 μL Corn oil) Example: Take the Injection Formulation 3 (DMSO : Corn oil = 10 : 90) as an example, if 1 mL of 2.5 mg/mL working solution is to be prepared, you can take 100 μL 25 mg/mL DMSO stock solution and add to 900 μL corn oil, mix well to obtain a clear or suspension solution (2.5 mg/mL, ready for use in animals). Injection Formulation 4: DMSO : 20% SBE-β-CD in saline = 10 : 90 [i.e. 100 μL DMSO → 900 μL (20% SBE-β-CD in saline)] *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. Injection Formulation 5: 2-Hydroxypropyl-β-cyclodextrin : Saline = 50 : 50 (i.e. 500 μL 2-Hydroxypropyl-β-cyclodextrin → 500 μL Saline) Injection Formulation 6: DMSO : PEG300 : castor oil : Saline = 5 : 10 : 20 : 65 (i.e. 50 μL DMSO → 100 μLPEG300 → 200 μL castor oil → 650 μL Saline) Injection Formulation 7: Ethanol : Cremophor : Saline = 10： 10 : 80 (i.e. 100 μL Ethanol → 100 μL Cremophor → 800 μL Saline) Injection Formulation 8: Dissolve in Cremophor/Ethanol (50 : 50), then diluted by Saline Injection Formulation 9: EtOH : Corn oil = 10 : 90 (i.e. 100 μL EtOH → 900 μL Corn oil) Injection Formulation 10: EtOH : PEG300：Tween 80 : Saline = 10 : 40 : 5 : 45 (i.e. 100 μL EtOH → 400 μLPEG300 → 50 μL Tween 80 → 450 μL Saline) Oral Formulations Oral Formulation 1: Suspend in 0.5% CMC Na (carboxymethylcellulose sodium) Oral Formulation 2: Suspend in 0.5% Carboxymethyl cellulose Example: Take the Oral Formulation 1 (Suspend in 0.5% CMC Na) as an example, if 100 mL of 2.5 mg/mL working solution is to be prepared, you can first prepare 0.5% CMC Na solution by measuring 0.5 g CMC Na and dissolve it in 100 mL ddH2O to obtain a clear solution; then add 250 mg of the product to 100 mL 0.5% CMC Na solution, to make the suspension solution (2.5 mg/mL, ready for use in animals). Oral Formulation 3: Dissolved in PEG400 Oral Formulation 4: Suspend in 0.2% Carboxymethyl cellulose Oral Formulation 5: Dissolve in 0.25% Tween 80 and 0.5% Carboxymethyl cellulose Oral Formulation 6: Mixing with food powders Note: Please be aware that the above formulations are for reference only. InvivoChem strongly recommends customers to read literature methods/protocols carefully before determining which formulation you should use for in vivo studies, as different compounds have different solubility properties and have to be formulated differently. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 4.9532 mL | 24.7660 mL | 49.5319 mL | |
| 5 mM | 0.9906 mL | 4.9532 mL | 9.9064 mL | |
| 10 mM | 0.4953 mL | 2.4766 mL | 4.9532 mL |