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CAS No. : | 13039-63-9 | MDL No. : | MFCD23704944 |
Formula : | C6H12O5 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | NALRCAPFICWVAQ-JDJSBBGDSA-N |
M.W : | 164.16 | Pubchem ID : | 11789546 |
Synonyms : |
|
Num. heavy atoms : | 11 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 5.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 34.5 |
TPSA : | 79.15 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) : | -8.74 cm/s |
Log Po/w (iLOGP) : | 1.36 |
Log Po/w (XLOGP3) : | -2.03 |
Log Po/w (WLOGP) : | -1.93 |
Log Po/w (MLOGP) : | -1.94 |
Log Po/w (SILICOS-IT) : | -1.23 |
Consensus Log Po/w : | -1.15 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 2.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 0.55 |
Solubility : | 587.0 mg/ml ; 3.57 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 0.89 |
Solubility : | 1280.0 mg/ml ; 7.82 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | 1.39 |
Solubility : | 4070.0 mg/ml ; 24.8 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 3.95 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P280-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H302 | Packing Group: | N/A |
GHS Pictogram: |
* 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 |
---|---|---|
100% | With Dowex-50w (H+) at 0℃; for 24h; Inert atmosphere; | |
98% | With sulfuric acid at 0℃; | |
94% | With hydrogenchloride at 25℃; for 2h; | 3 Example 3 In a 500mL three-necked flask, add 10g D-ribose and 100mL anhydrous methanol, stir at 25°C until the solid is completely dissolved, and the system is a slightly yellow transparent solution; add 0.5mL 0.1% hydrochloric acid-methanol solution dropwise through a constant pressure funnel. After the dropwise addition, the mixture was stirred for 2 hours. TLC detected that the reaction was completed, 0.5 g of calcium carbonate was added, and stirring was continued for 30 minutes. After suction filtration, the solvent was evaporated to dryness under reduced pressure to obtain 10.2 g of an oily intermediate Ia with a yield of 94.0%. |
With hydrogenchloride for 1h; Heating; | ||
With trifluoroacetic acid Ambient temperature; | ||
With hydrogenchloride In water monomer at 20℃; for 20h; | ||
With sulfuric acid; copper(II) sulphate at 40℃; for 48h; Inert atmosphere; | ||
With acetyl chloride at 0 - 20℃; | ||
With Amberlite IR 120 for 12h; Reflux; | ||
With sulfuric acid at 60℃; Cooling with ice; | 39.1 (1) Preparation of 1-methoxy-D-ribose D-ribose (5g, 33.3mmol) was suspended in methanol (80mL),Put in ice bath,Slowly add concentrated sulfuric acid (0.5 mL, 9.4 mmol),Warm to 60 ° C and react overnight,Adjust the pH to 9 with ammonia,filter,The solvent was removed under reduced pressure to obtain 5 g of a crude product, which was directly used in the next step. | |
With sulfuric acid at 20℃; for 5h; | ||
6.3 g | With sulfuric acid at 0 - 20℃; Inert atmosphere; | 1.1 1. Preparation of compound II-1 in amorphous form: D-ribose 1 (5 g, 33.3 mmol) was added to methanol (30 mL), under nitrogen protection, 0.5 mL of concentrated sulfuric acid was added dropwise at 0°C, and then reacted at room temperature overnight, sodium carbonate was added to adjust the pH to 7-8, filtered, The filtrate was spin-dried to obtain 6.3 g of compound 2 as a pale yellow oil, which was directly used in the next reaction. |
6.3 g | With sulfuric acid at 0 - 20℃; Inert atmosphere; | 1.1 1. Preparation of compound II-1 in amorphous form: D-ribose 1 (5 g, 33.3 mmol) was added to methanol (30 mL), under nitrogen protection, 0.5 mL of concentrated sulfuric acid was added dropwise at 0°C, and then reacted at room temperature overnight, sodium carbonate was added to adjust the pH to 7-8, filtered, The filtrate was spin-dried to obtain 6.3 g of compound 2 as a pale yellow oil, which was directly used in the next reaction. |