 Chemical Structure.png)
Physicochemical Properties
| Molecular Formula | CH6CLN3O |
| Molecular Weight | 111.5308 |
| Exact Mass | 111.019 |
| CAS # | 563-41-7 |
| Related CAS # | 57-56-7 (Parent) |
| PubChem CID | 11236 |
| Appearance |
Prisms from dilute alcohol White crystals |
| Density | 1.286g/cm3 |
| Boiling Point | 235.3ºC at 760 mmHg |
| Melting Point | 175-177 °C (dec.)(lit.) |
| Flash Point | 66.5ºC |
| Vapour Pressure | 0.0407mmHg at 25°C |
| LogP | 1.121 |
| Hydrogen Bond Donor Count | 4 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Heavy Atom Count | 6 |
| Complexity | 42.2 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | Cl[H].O=C(N([H])[H])N([H])N([H])[H] |
| InChi Key | XHQYBDSXTDXSHY-UHFFFAOYSA-N |
| InChi Code | InChI=1S/CH5N3O.ClH/c2-1(5)4-3;/h3H2,(H3,2,4,5);1H |
| Chemical Name | aminourea;hydrochloride |
| 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 Note: Please store this product in a sealed and protected environment, avoid exposure to moisture. |
| 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 |
Absorption, Distribution and Excretion ... Binds to cytosine residues in RNA, to deoxycytosine residues in DNA in vitro and to cytosine and deoxycytosine nucleosides |
| Toxicity/Toxicokinetics |
Non-Human Toxicity Values LD50 Mouse oral 225 mg/kg LD50 Mouse ip 145 mg/kg LD50 Mouse sc 167 mg/kg |
| References | [1]. Adam Becalski, et al. Semicarbazide Formation in Azodicarbonamide-Treated Flour: A Model Study. J Agric Food Chem. 2004 Sep 8;52(18):5730-4. |
| Additional Infomation |
Snow white crystals. Used as a reagent for ketones and aldehydes with which it affords crystalline compounds having characteristic melting points. (EPA, 1998) Semicarbazide hydrochloride is an organic molecular entity. Mechanism of Action Semicarbazide, a hydrazine derivative, is carcinogenic to mice but shows no or little mutagenicity in the Salmonella-microsome test. To clarify whether or not the genotoxic mechanism contributes to the non-mutagenic carcinogenicity of semicarbazide, ...DNA damage induced by semicarbazide /was investigated/ using 32P-5'-end-labeled DNA fragments obtained from the c-Ha-ras-1 protooncogene and the p53 tumor suppressor gene. Semicarbazide caused DNA damage frequently at the thymine and cytosine residues in the presence of Cu(II). Catalase and bathocuproine partially inhibited DNA damage, suggesting that hydrogen peroxide plus Cu(I) participates in DNA damage. When a high concentration of semicarbazide was used in the presence of catalase, DNA damage was induced, especially at G in 5'-AG and slightly at 5'-G in GG and GGG sequences. An electron paramagnetic resonance (EPR) spectroscopic study has confirmed that the reaction of semicarbazide with Cu(II) produces carbamoyl radicals (.CONH2), possibly generated via the nitrogen-centered radicals of semicarbazide. Azodicarbonamide also produced carbamoyl radicals and induced DNA damage frequently at 5'-G in GG and GGG sequences, suggesting that carbamoyl radicals participate in this sequence-specific DNA damage by semicarbazide. On the basis of... previous reports, ...the sequence-specific DNA damage at G in 5'-AG in the present study is due to the nitrogen-centered radicals. This study has shown that semicarbazide induces DNA damage in the presence of Cu(II) through the formation of hydrogen peroxide and Cu(I). In addition, semicarbazide-derived free radicals participate in DNA damage. DNA damage induced by these reactive species may be relevant to the carcinogenicity of semicarbazide. /Semicarbazide/ |
Solubility Data
| Solubility (In Vitro) |
H2O : 100 mg/mL (896.62 mM) DMSO : 100 mg/mL (896.62 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (22.42 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 (22.42 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 (22.42 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. Solubility in Formulation 4: 50 mg/mL (448.31 mM) in PBS (add these co-solvents sequentially from left to right, and one by one), clear solution; with ultrasonication. (Please use freshly prepared in vivo formulations for optimal results.) |
| Preparing Stock Solutions | 1 mg | 5 mg | 10 mg | |
| 1 mM | 8.9662 mL | 44.8310 mL | 89.6620 mL | |
| 5 mM | 1.7932 mL | 8.9662 mL | 17.9324 mL | |
| 10 mM | 0.8966 mL | 4.4831 mL | 8.9662 mL |