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CAS No. : | 62893-24-7 | MDL No. : | MFCD00792472 |
Formula : | C15H17N3O6 | Boiling Point : | - |
Linear Structure Formula : | - | InChI Key : | IPARGUVYMOMVNU-LLVKDONJSA-N |
M.W : | 335.31 | Pubchem ID : | 2733657 |
Synonyms : |
|
Num. heavy atoms : | 24 |
Num. arom. heavy atoms : | 6 |
Fraction Csp3 : | 0.33 |
Num. rotatable bonds : | 6 |
Num. H-bond acceptors : | 6.0 |
Num. H-bond donors : | 3.0 |
Molar Refractivity : | 88.96 |
TPSA : | 127.25 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) : | -7.74 cm/s |
Log Po/w (iLOGP) : | 0.85 |
Log Po/w (XLOGP3) : | 0.85 |
Log Po/w (WLOGP) : | -1.17 |
Log Po/w (MLOGP) : | -0.84 |
Log Po/w (SILICOS-IT) : | -0.61 |
Consensus Log Po/w : | -0.18 |
Lipinski : | 0.0 |
Ghose : | None |
Veber : | 0.0 |
Egan : | 0.0 |
Muegge : | 0.0 |
Bioavailability Score : | 0.56 |
Log S (ESOL) : | -2.24 |
Solubility : | 1.91 mg/ml ; 0.00571 mol/l |
Class : | Soluble |
Log S (Ali) : | -3.11 |
Solubility : | 0.263 mg/ml ; 0.000784 mol/l |
Class : | Soluble |
Log S (SILICOS-IT) : | -1.57 |
Solubility : | 9.09 mg/ml ; 0.0271 mol/l |
Class : | Soluble |
PAINS : | 0.0 alert |
Brenk : | 1.0 alert |
Leadlikeness : | 0.0 |
Synthetic accessibility : | 2.74 |
Signal Word: | Warning | Class: | N/A |
Precautionary Statements: | P261-P305+P351+P338 | UN#: | N/A |
Hazard Statements: | H315-H319-H335 | 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 |
---|---|---|
Example 12 [6R-[6alpha,7beta(R)]]-3-[[4-(3-Carboxy-1-cyclopropyl-6-fluoro-1,4-dihydro-4-oxo-7-quinolinyl)-1-piperazinyl]methyl]-7-[[[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetyl]amino]-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid trfluoroacetic acid salt (Compound E) From the starting materials (R)-[[(4-ethyl-2,3-dioxo-1-piperazinyl)carbonyl]amino](4-hydroxyphenyl)acetic acid and (6R-trans)-7-amino-3-chloromethyl-8-oxo-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid diphenylmethyl ester (2), using procedures similar to those set forth in Examples 7 through 10, Compound E was prepared, and characterized as a trifluoroacetic acid salt. IR (KBr) 1785, 1715, 1680 cmmin1; MS m/z 883 (M + H)+. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
With chloro-trimethyl-silane; trichlorophosphate; In N,N-dimethyl acetamide; acetonitrile; at -20℃; | 3.15.5 g of H0-EPCP, 45 ml of N, N-dimethylacetamide, 25 ml of acetonitrile and 8 g of trimethylchlorosilane were mixed and dissolved with stirring to -20 C. 8.1 g of triclosan OCP and H0-EPCP residues in the reaction solution are less than 0.5%. The reaction is complete and the reaction is stopped. Thus, the H0-EPCP acid chloride solution |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
83.5% | With sodium carbonate; zinc dibromide; In water; at 200℃; for 3h;Autoclave; | In 1L three-necked flask were successively added water 800ml, sodium carbonate 56g, stir, added in portions D-(-)-alpha-hydroxyphenylglycine 83.6g, stirring until completely dissolved, transferred in its entirety to a 2L autoclave within , was added 4-ethyl-2,3-bis-oxo-piperazine-1-carbonyl chloride 105g, zinc bromide, 0.7g, stir lid was closed and open stirring, the system was heated to 150 deg.] C, the reaction was continued 3h, stop stirring, cooling, opening the purge valve, decreased to atmospheric pressure, the solution was transferred to a 2L flask, concentrated out most of the methanol, the mother liquor plus active carbon, filtered and the filtrate was placed in an ice-water bath cooled solution of 6mol / L hydrochloric acid PH = 1.5, a lot of white precipitate crystallization, filtration, drying HO-EPCP pure 136.4g, a yield of 81.4%. Purity by HPLC 99.3%. Was prepared as in Example 1 except that: the condensation reaction temperature is 200 deg.] C, the condensation reaction time was 3h. The resulting HO-EPCP pure 140.1.9g, a yield of 83.5%. Purity by HPLC 97.9%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
76.2% | With benzotriazol-1-yl diethyl phosphate; triethylamine; In N,N-dimethyl-formamide; at 28℃; for 2h; | 7-TMCA hydrochloride 1 0mo 1, which was subjected to the group protection, was prepared in step (1)H0-EPCP1.5mo 1 and diethyl benzotriazolyl phosphate 5.03 mol were added to the DMF solution (560 mL). 35 mL of triethylamine was added with stirring. The reaction was carried out at a reaction temperature of 28 C and the reaction time was 2. Oh. The cefoperazone was obtained in a yield of 76.2% purity: 99.8%. |
Yield | Reaction Conditions | Operation in experiment |
---|---|---|
(1) 20 g of 7-TMCA was added to 40 mL of dichloromethane, 7.86 g of hexamethyldisilazane and 5.29 g of trimethylchlorosilane were added, and the mixture was reacted at 45 C for 4 hours, cooled, and set aside.(2) 80 mL of dichloromethane and 20 mL of DMA, 22.46 g of HO-EPCP was added, 6.85 g of triethylamine was added dropwise, the temperature was lowered to -50 C, 0.04 g of pyridine was added, and 7.95 g of ethyl chloroformate was added dropwise for 2 h.(3) Add (1) to (2), control temperature -40 to -45 C, and react for 2 h.(4) At the end of the reaction, 120 mL of water was added, and the pH was adjusted to 6.5 with triethylamine. 20 mL of acetone was added thereto, and the pH was adjusted to 2.0 crystals with an acid, and dried by filtration to obtain 35.33 g of cefoperazone acid, and the weight yield was 176.65%. |
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