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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. : | 2568-30-1 | MDL No. : | MFCD00043402 |
Formula : | C4H7ClO2 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IKZOMJGRWIOEDP-UHFFFAOYSA-N |
M.W : | 122.55 | Pubchem ID : | 75727 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 1 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 0.0 |
Molar Refractivity : | 26.19 |
TPSA : | 18.46 Ų |
GI absorption : | High |
BBB permeant : | No |
P-gp substrate : | Yes |
CYP1A2 inhibitor : | No |
CYP2C19 inhibitor : | No |
CYP2C9 inhibitor : | No |
CYP2D6 inhibitor : | No |
CYP3A4 inhibitor : | No |
Log Kp (skin permeation) : | -9.5 cm/s |
Log Po/w (iLOGP) : | 1.78 |
Log Po/w (XLOGP3) : | -3.46 |
Log Po/w (WLOGP) : | 0.6 |
Log Po/w (MLOGP) : | 0.24 |
Log Po/w (SILICOS-IT) : | 1.66 |
Consensus Log Po/w : | 0.16 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 3.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | 1.65 |
Solubility : | 5420.0 mg/ml ; 44.3 mol/l |
Class : | Highly soluble |
Log S (Ali) : | 3.65 |
Solubility : | 549000.0 mg/ml ; 4480.0 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.94 |
Solubility : | 14.2 mg/ml ; 0.116 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 2.65 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P210-P261-P264-P270-P271-P280-P301+P312+P330-P302+P352+P312+P362+P364-P304+P340+P312-P305+P351+P338+P337+P313-P403+P235-P501 | UN#: | 1993 |
Hazard Statements: | H225-H302+H312+H332-H315-H319 | Packing Group: | Ⅲ |
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 |
---|---|---|
90% | Stage #1: With tetrabutyl-ammonium chloride; sodium hydroxide In acetone for 0.333333 h; Industrial scale Stage #2: for 6 h; Industrial scale |
10 kg (55.6 mol) of theophylline, 6 L of acetone, 4.45 kg of sodium hydroxide (111.2 mol) and 0.56 kg of tetrabutylammonium chloride (2 mol)were added to the reaction tank, andafter stirring for 20 min, 8.18 kg of chloroacetaldehyde was added dropwise. Ethylene glycol (66.7 mol) was stirred and refluxed for 6 h, and TLC (acetone: dichloromethane = 3:1) was used to monitor the reaction of the starting material.After the completion of the reaction, the solvent was evaporated to dryness vacuo, andwashed twicewith saturatedbrine, and filtered, and the residue was recrystallized from anhydrous ethanol to give 13.3 kg (50.04 mol) of the product doxofylamine in a yieldof 90percent. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
82.9% | Stage #1: With triethylamine In tetrahydrofuranReflux |
This Comparative Example was prepared according to the method provided in CN102875602B Preparation of 2- (imidazo [1,2-a] pyridin-3-yl)Ethyl acetate. details as follows: will2-Chloromethyl- [l, 3] -dioxlopentan-2-yl(51.8 mmol) and 6.72 g of 2-aminopyridine were dissolved in tetrahydrofuran, stirred well, and 8.4 g of triethylamine was slowly added dropwise. The mixture was heated to reflux and the reaction mixture was checked by TLC (ethyl acetate: methanol = 70: 30) - chloromethyl- [1,3] -dioxlopentan-2-yl disappeared,50ml of water was added, and then the reaction solution was adjusted to pH 3.0 with 1N hydrochloric acid, the reaction was stirred at room temperature for 1 hour,Then warmed to reflux for 3 hours, then the reaction solution was concentrated under reduced pressure to dryness,The concentrate was dissolved in 500 ml of ethyl acetate,Then, the organic material was washed with 25 ml × 3 water, the organic matter was concentrated,The concentrate was refluxed with 25 ml of acetonitrile, filtered, and crystallized at 0 ° C to give 9.11 g of pale yellow needle crystal, namely ethyl 2- (imidazo [1,2-a] pyridin-3-yl) acetate, yield 82.9 percent, Purity 96.3percent. |
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