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Type | HazMat fee for 500 gram (Estimated) |
Excepted Quantity | USD 0.00 |
Limited Quantity | USD 15-60 |
Inaccessible (Haz class 6.1), Domestic | USD 80+ |
Inaccessible (Haz class 6.1), International | USD 150+ |
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CAS No. : | 51866-19-4 | MDL No. : | MFCD20482033 |
Formula : | C7H9N5O | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | SFXXRVSPZSOREJ-UHFFFAOYSA-N |
M.W : | 179.18 | Pubchem ID : | 95805 |
Synonyms : |
|
Num. heavy atoms : | 13 |
Num. arom. heavy atoms : | 9 |
Fraction Csp3 : | 0.29 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 4.0 |
Num. H-bond donors : | 2.0 |
Molar Refractivity : | 47.39 |
TPSA : | 89.71 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | No |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -7.09 cm/s |
Log Po/w (iLOGP) : | 1.03 |
Log Po/w (XLOGP3) : | 0.42 |
Log Po/w (WLOGP) : | 0.34 |
Log Po/w (MLOGP) : | -0.64 |
Log Po/w (SILICOS-IT) : | 0.6 |
Consensus Log Po/w : | 0.35 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -1.6 |
Solubility : | 4.54 mg/ml ; 0.0254 mol/l |
Class : | Very soluble |
Log S (Ali) : | -1.87 |
Solubility : | 2.41 mg/ml ; 0.0135 mol/l |
Class : | Very soluble |
Log S (SILICOS-IT) : | -2.34 |
Solubility : | 0.823 mg/ml ; 0.00459 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.32 |
Signal Word: | Danger | Class: | 8 |
Precautionary Statements: | P280-P305+P351+P338-P310 | UN#: | 3259 |
Hazard Statements: | H314 | Packing Group: | Ⅲ |
GHS Pictogram: |
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* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
65% | In water at 37℃; for 336h; thymidine phosphorylase, purine nucleoside phosphorylase; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
1: 37% 2: 30% | With potassium hydroxide; Tris(3,6-dioxaheptyl)amine In acetonitrile for 0.333333h; Ambient temperature; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
5 2-Amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-6-ethoxy-9H-purine EXAMPLE 5 2-Amino-9-(2-deoxy-2-fluoro-β-D-arabinofuranosyl)-6-ethoxy-9H-purine 2-Amino-6-ethoxypurine (0.5 g, 2.8 mmoles) which may be prepared according to R. W. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
90% | With sodium Reflux; | |
69% | With sodium Heating; | |
68% | With sodium for 4h; Reflux; | General Procedure 1 General procedure: Sodium or sodium hydride (7-10 mmol) was dissolved inthe appropriate alcohol (5-10 mL). Following the dissolutionand the hydrogen production, 2-amino-6-chloropurine (3) (1-3 mmol) was added and the mixture was refluxed for 4 hthen stirred at room temperature overnight. The reaction was acidified to pH 6 with glacial acetic acid and extracted withdiethylether (3 X 10 mL). The combined organic layers weredried over anhydrous MgSO4, and the solvent was removedunder vacuum. When necessary, the crude product was purifiedwith flash or circular chromatography with a mixture ofdichloromethane/methanol as eluent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
98% | In 1-methyl-pyrrolidin-2-one at 100℃; for 0.05h; microwave irradiation; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 37 percent / KOH, tris-<2-(2-methoxyethoxy)ethyl>amine / acetonitrile / 0.33 h / Ambient temperature 2: 79 percent / NaOMe / methanol / 0.5 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1: 30 percent / KOH, tris-<2-(2-methoxyethoxy)ethyl>amine / acetonitrile / 0.33 h / Ambient temperature 2: 81 percent / NaOMe / methanol / 0.5 h / Ambient temperature |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
14 2-Amino-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-6-ethoxy-9H-purine EXAMPLE 14 2-Amino-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-6-ethoxy-9H-purine 2-Amino-6-ethoxypurine (0.8 g, 4.5 mmoles) which may be prepared according to R. W. Balsiger and J. A. Montgomery (J. Org. Chem. 25:1573, 1960) and 1-(2-deoxy-2-fluoro-β-D-ribofuranosyl)uracil (0.5 g, 2.1 mmoles) which may be prepared according to J. F. | ||
14 2-Amino-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-6-ethoxy-9H-purine Example 14 2-Amino-9-(2-deoxy-2-fluoro-β-D-ribofuranosyl)-6-ethoxy-9H-purine 2-Amino-6-ethoxypurine (0.8 g, 4.5 mmoles) which may be prepared according to R.W. Balsiger and J.A. Montgomery (J. Org. Chem. 25:1573, 1960) and 1-(2-deoxy-2-fluoro-β-D-ribofuranosyl)uracil (0.5 g, 2.1 mmoles) which may be prepared according to J.F. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
0.95 g (5.3 mmol; 89.9%) | With sodium In ethanol; water | 10.a a) a) 2-Amino-6-ethoxypurine Sodium (0.68 g, 29.5 mmol, Aldrich lot #9621CL) was added in portions to anhydrous ethanol (50 mL). Upon complete dissolution 2-amino-6-chloropurine (1 g, 5.9 mmol Sigma lot #69F4064) was added and the reaction heated at reflux for 96 hours. The reaction was cooled, diluted with 20 mL water, and neutralized with 1N HCl. The solvents were evaporated and the residue slurried in 100 mL water. The product was filtered off and air dried to give 0.95 g (5.3 mmol; 89.9%); mp=252-°253° C. 1 H NMR (DMSO-d6) δ 12.42 (br s, 1H, NH), 7.82 (s, 1H, H8), 6.20 (s, 2H, NH2), 4.44 (q, J=7.01 Hz, 2H, CH2), 1.36 (t J=7.01 Hz, 3H, CH3). Calcd. for C7 H9 N5 O): C, 46.92; H, 5.06; N, 39.09 Found: C, 47.00; H, 5.10; N, 39.04. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
22% | Stage #1: NU2046 With tetrafluoroboric acid In water at -20 - -15℃; Stage #2: With sodium nitrite In water at -15 - 20℃; |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
Multi-step reaction with 2 steps 1.1: tetrafluoroboric acid / water / -20 - -15 °C 1.2: -15 - 20 °C 2.1: trifluoroacetic acid / 2,2,2-trifluoroethanol / 90 °C / Inert atmosphere |
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