Physicochemical Properties
| Molecular Formula | C11H13NO7 |
| Molecular Weight | 271.22 |
| Exact Mass | 271.069 |
| CAS # | 2001-96-9 |
| PubChem CID | 91509 |
| Appearance | White to light yellow solid powder |
| Density | 1.597g/cm3 |
| Boiling Point | 523.2ºC at 760 mmHg |
| Melting Point | 160 °C |
| Flash Point | 270.2ºC |
| Vapour Pressure | 8.94E-12mmHg at 25°C |
| Index of Refraction | 1.654 |
| LogP | -0.3 |
| Hydrogen Bond Donor Count | 3 |
| Hydrogen Bond Acceptor Count | 7 |
| Rotatable Bond Count | 2 |
| Heavy Atom Count | 19 |
| Complexity | 313 |
| Defined Atom Stereocenter Count | 4 |
| SMILES | C1[C@H]([C@@H]([C@H]([C@@H](O1)OC2=CC=C(C=C2)[N+](=O)[O-])O)O)O |
| InChi Key | MLJYKRYCCUGBBV-YTWAJWBKSA-N |
| InChi Code | InChI=1S/C11H13NO7/c13-8-5-18-11(10(15)9(8)14)19-7-3-1-6(2-4-7)12(16)17/h1-4,8-11,13-15H,5H2/t8-,9+,10-,11+/m1/s1 |
| Chemical Name | (2S,3R,4S,5R)-2-(4-nitrophenoxy)oxane-3,4,5-triol |
| 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: (1). This product requires protection from light (avoid light exposure) during transportation and storage.(2). Please store this product in a sealed and protected environment (e.g. under nitrogen), 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
| ln Vitro | At high concentrations of 4-Nitrophenyl β-D-xylopyranoside and with xylo-oligosaccharides, β-D-xylan xylohydrolase demonstrates glycosyltransferase activity[1]. |
| References |
[1]. The beta-D-xylosidase of Trichoderma reesei is a multifunctional beta-D-xylan xylohydrolase. Biochem J. 1997 Jan 15;321 ( Pt 2)(Pt 2):375-81. |
| Additional Infomation | 4-nitrophenyl beta-D-xyloside is a xyloside that is beta-D-xylopyranose in which the anomeric hydroxy hydrogen is replaced by a 4-nitrophenyl group. It has a role as a chromogenic compound. It is a xyloside and a C-nitro compound. It is functionally related to a 4-nitrophenol. |
Solubility Data
| Solubility (In Vitro) |
DMSO: 100 mg/mL (368.70 mM) H2O: 50 mg/mL (184.35 mM) |
| Solubility (In Vivo) |
Solubility in Formulation 1: ≥ 2.5 mg/mL (9.22 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 (9.22 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 (9.22 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 | 3.6870 mL | 18.4352 mL | 36.8704 mL | |
| 5 mM | 0.7374 mL | 3.6870 mL | 7.3741 mL | |
| 10 mM | 0.3687 mL | 1.8435 mL | 3.6870 mL |