Physicochemical Properties
| Molecular Formula | C13H13N5O |
| Molecular Weight | 255.275221586227 |
| Exact Mass | 255.112 |
| CAS # | 1122579-42-3 |
| PubChem CID | 67541360 |
| Appearance | Off-white to light yellow solid powder |
| LogP | 1.9 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 5 |
| Rotatable Bond Count | 3 |
| Heavy Atom Count | 19 |
| Complexity | 303 |
| Defined Atom Stereocenter Count | 0 |
| SMILES | OC1C(C)=CC=CC=1CNC1=C2C(=NC=N1)N=CN2 |
| InChi Key | LYHDZSQXAKLVHV-UHFFFAOYSA-N |
| InChi Code | InChI=1S/C13H13N5O/c1-8-3-2-4-9(11(8)19)5-14-12-10-13(16-6-15-10)18-7-17-12/h2-4,6-7,19H,5H2,1H3,(H2,14,15,16,17,18) |
| Chemical Name | 2-methyl-6-[(7H-purin-6-ylamino)methyl]phenol |
| 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 | Cytokinin receptor[1]. Parasiter[1] |
| ln Vitro | PI-55 at high (10 μM and 100 μM) doses, which results in an inadequate inhibition of the development of the early haustorial structure, particularly when cytokinin activity stimulates it. When BAP is added to PI-55 treatment, P. ramosa becomes less aggressive overall when compared to when BAP is given alone. This suggests that histidine kinase receptors homologous to CRE1/AHK4 and AHK3 are involved in the signaling pathway that leads to the production of early haustorial structures[1]. |
| References |
[1]. Haustorium initiation in the obligate parasitic plant Phelipanche ramosa involves a host-exudated cytokinin signal. J Exp Bot. 2017;68(20):5539-5552. |
Solubility Data
| Solubility (In Vitro) | DMSO : 25 mg/mL (97.93 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 1 mg/mL (3.92 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 10.0 mg/mL clear DMSO stock solution to 400 μL of PEG300 and mix evenly; then add 50 μL of Tween-80 to the above solution and mix evenly; then add 450 μL of 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: ≥ 1 mg/mL (3.92 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 10.0 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: ≥ 1 mg/mL (3.92 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 10.0 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 | 3.9173 mL | 19.5863 mL | 39.1727 mL | |
| 5 mM | 0.7835 mL | 3.9173 mL | 7.8345 mL | |
| 10 mM | 0.3917 mL | 1.9586 mL | 3.9173 mL |