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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+ |
Accessible (Haz class 3, 4, 5 or 8), Domestic | USD 100+ |
Accessible (Haz class 3, 4, 5 or 8), International | USD 200+ |
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CAS No. : | 935668-82-9 | MDL No. : | MFCD11977227 |
Formula : | C5H11NO | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | VNRCXZBQRIAHFW-RXMQYKEDSA-N |
M.W : | 101.15 | Pubchem ID : | 57784867 |
Synonyms : |
|
Num. heavy atoms : | 7 |
Num. arom. heavy atoms : | 0 |
Fraction Csp3 : | 1.0 |
Num. rotatable bonds : | 2 |
Num. H-bond acceptors : | 2.0 |
Num. H-bond donors : | 1.0 |
Molar Refractivity : | 31.84 |
TPSA : | 21.26 Ų |
GI absorption : | Low |
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) : | -7.02 cm/s |
Log Po/w (iLOGP) : | 1.69 |
Log Po/w (XLOGP3) : | -0.15 |
Log Po/w (WLOGP) : | -0.39 |
Log Po/w (MLOGP) : | -0.16 |
Log Po/w (SILICOS-IT) : | 0.82 |
Consensus Log Po/w : | 0.36 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 1.0 |
Bioavailability Score : | 0.55 |
Log S (ESOL) : | -0.24 |
Solubility : | 58.1 mg/ml ; 0.575 mol/l |
Class : | Very soluble |
Log S (Ali) : | 0.16 |
Solubility : | 146.0 mg/ml ; 1.44 mol/l |
Class : | Highly soluble |
Log S (SILICOS-IT) : | -0.99 |
Solubility : | 10.4 mg/ml ; 0.103 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 0.0 alert |
Leadlikeness : | 1.0 |
Synthetic accessibility : | 1.52 |
Signal Word: | Danger | Class: | 3 |
Precautionary Statements: | P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 | UN#: | 1993 |
Hazard Statements: | H225-H315-H319 | Packing Group: | Ⅱ |
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 |
---|---|---|
26.4 mg | With sodium carbonate In ethanol at 70℃; Inert atmosphere; | 103 (2S,4S)-5-(5'-Chloro-2'-fluorobiphenyl-4-yl)-24(R)-2-methoxymethylazetidin-1-ylmethyl)-4-[ (lH -[1 ,2,3]triazole-4-carbonyl)amino ]pentanoic Acid EthylEster (Compound a), (2S,4S)-5-(5'-Chloro-2'-fluorobiphenyl-4-yl)-2-( (R)-2-methoxymethylazetidin-1-y methyl )-4-[ (3 H -[ 1 ,2,3]triazole-4-carbony )amino]pentanoic Acid (Compound b) [0860] (2S,4S)-2-( 4-Bromobenzenesulfonyloxymethyl)-4-t-butoxycarbonylamino-5-(5'-chloro-2'-fluorobiphenyl-4-yl)pentanoic acid ethyl ester (80 mg, 114 fllllOI) was dissolvedin EtOH (3.0 mL). (R)-2-(methoxymethyl)azetidine (34.7mg, 343 f.tmol) and Na2C03 (121 mg, 1.1 mmol) were added,and the resulting mixture was stirred at 70° C. overnight, afterwhich time LCMS indicated desired product formation. Thesolvent was removed in vacuo and the crude residue waspurified by reverse phase chromatography (26.4 mg). Theresidue was dissolved in MeCN (3.0 mL). A solution of 4NHCI in dioxane (653 f.LL, 2.6 mmol) was added, and theresulting solution was stirred at room temperature for 20minutes, after which time LCMS indicated desired productformation. The solvent wa |
26.4 mg | With sodium carbonate In ethanol at 70℃; Inert atmosphere; | 103 25',^ii)-2-(4-Bromobenzenesulfonyloxymethyl)-4-?-butoxycarbonylamino-5-(5'- chloro-2'-fluorobiphenyl-4-yl)pentanoic acid ethyl ester (80 mg, 114 μιηο) was dissolved in EtOH (3.0 mL). (R -2-(methoxymethyl)azetidine (34.7 mg, 343 μπιο) and a2C03 (121 mg, 1.1 mmol) were added, and the resulting mixture was stirred at 70°C overnight, after which time LCMS indicated desired product formation. The solvent was removed in vacuo and the crude residue was purified by reverse phase chromatography (26.4 mg). |
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