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[ CAS No. 80082-65-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 80082-65-1
Chemical Structure| 80082-65-1
Structure of 80082-65-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 80082-65-1 ]

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Product Details of [ 80082-65-1 ]

CAS No. :80082-65-1 MDL No. :MFCD08061571
Formula : C4H8N2O4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :ISUIVWNWEDIHJD-HRFVKAFMSA-N
M.W : 180.18 Pubchem ID :133361
Synonyms :

Calculated chemistry of [ 80082-65-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 1
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 39.48
TPSA : 109.08 ?2

Pharmacokinetics

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) : -9.95 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.04
Log Po/w (XLOGP3) : -3.59
Log Po/w (WLOGP) : -0.95
Log Po/w (MLOGP) : -1.49
Log Po/w (SILICOS-IT) : -2.36
Consensus Log Po/w : -1.69

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.37
Solubility : 4230.0 mg/ml ; 23.5 mol/l
Class : Highly soluble
Log S (Ali) : 1.88
Solubility : 13800.0 mg/ml ; 76.5 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.15
Solubility : 2530.0 mg/ml ; 14.1 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.71

Safety of [ 80082-65-1 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 80082-65-1 ]

* 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.

  • Downstream synthetic route of [ 80082-65-1 ]

[ 80082-65-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 80082-65-1 ]
  • [ 89604-92-2 ]
  • [ 330944-50-8 ]
YieldReaction ConditionsOperation in experiment
To a suspension of Azetidine of formula III (25 g) in mixture of aq.acetone or aq.THF, triethylamine (29 mL) was added. To the reaction mass, TAEM of formula (IV) (75 g) was added and the reaction mass was stirred at 150C -2O0C till completion of reaction. After completion of reaction was added a mixture of ethyl acetate and water (1 :1) and pH adjusted to 5.0. The by products obtained were removed, and layers separated. Organic layer was again extracted with water. The pH of the aqueous layer was acidified to 2.0 with dil. HCl at 00C -50C. The solid obtained was filtered, washed with water and dried under vacuum at 4O0C to yield title compound in pure form (48 g)
5.4 g Azetidin is dissolved in 20 ml acetonitrile (or dimethyl formamide) with the assistance of 5 ml of triethylamine at room temperature. The solution is cooled to [0°C.] A solution of 4 g TAEM in 25 ml THF is added with magnetic stirring. If the color disappears, 8 g TAEM in 50 ml THF is added. After 10 minutes, another 4.1 g TAEM in 25 ml THF is added. The solution is stirred at [0°C] for an additional hour. The pH is adjusted to about 4-5 with a freshly prepared TFA solution (TFA-THF 1: 4, [V/V).] Being careful not to evaporate the acetonitrile, the THF is evaporated (weight loss is about 90 g) at30°C under vacuum. The remaining residue is diluted with 200 ml ethylacetate and then extracted with 100 ml and then 50 ml of distilled water. The aqueous extracts are combined and washed twice with 50 ml ethylacetate after readjustment of the pH to about 4-5. The dissolved ethylacetate is removed from the aqueous phase by vacuum at [30 °C.] 10-15 g [KC1] (or NaCl) is dissolved. The solution is acidified with [HC1] solution (cc. [HCL-DISTILLED] water 1: 4, [V/V)] with stirring (approx. 10 ml). The solution is cooled to [0 ° C] with slow stirring and crystallization occurs. The resulting suspension is refrigerated overnight (at about [5 °C).] The suspension is filtered on a glass filter, and the crystals are washed with chilled water. The washed crystals are dried at room temperature. The product, Aztreonam t-butyl ester, is about 12.5-13 g white solid, which is sufficiently pure for the next step.
65 g Azetidine is dissolved in a mixture of 240 ml acetonitrile and 60 ml triethylamine. When dissolution is complete, TAEM is added in four portions. The suspension is stirred for 20-30 min, then diluted with 500 ml EtOAc and 500 ml water and stirred for [5-10 MIN.] The pH of the emulsion is set to 5 with 2.4 M [HC1] solution. After the phases separate, the pH of the aqueous phase is checked. If the pH is between 4.20 and 5.30, the two phases are filtered and separated, otherwise more [HC1] is added. The upper phase is diluted with 900 ml ethylacetate and extracted with 2 x 500 ml water (faster phase separation). The combined aqueous phase is diluted with 500 ml water and washed with 2 x 500 ml ethylacetate. The dissolved ethylacetate is removed from the aqueous phase by vacuum. The aqueous phase is acidified further to pH 2 with 2.4 M [HC1] solution. The solution is stirred and cooled. Crystallization starts soon. The suspension is stirred and cooled to [0 °C,] stirring at this temperature overnight. The suspension is filtered, washed with chilled water, dried at 38 [°C] in air-circulated oven for 3 h. The yield is approx. 116-120 g of Aztreonam t-butyl ester.
  • 2
  • [ 80082-65-1 ]
  • [ 89604-92-2 ]
  • [ 78110-38-0 ]
YieldReaction ConditionsOperation in experiment
86.9% A reaction flask was added the primary ring aztreonam (5.0g, 27.8mmol), acetonitrile (30 mL), was slowly added dropwise with stirring pyridine (2.7mL, 33.2mmol), the reaction was stirred until complete dissolution, cooled to -5 deg.] C, was added dropwise the side chain active ester compound (13.3g, 27.8mmol) in 60mL acetonitrile. after completion of the dropwise addition, the reaction was kept 4h, after completion of the reaction with dichloromethane (100mL) and 2percent formic acid (about 100mL ), neutralized to pH 6.0, filtered, the organic layer was washed with stratification, washed with water (70mL × 3), the combined aqueous layer and washings using 20percent nitric acid solution adjusted to pH 1, was slowly heated to about 35 , reaction heat 2h, active carbon was added 0.5h, filtered and the filtrate was cooled to 0 deg.] C, stirring the precipitated solid was filtered, washed with water, 40 deg.] C and dried in vacuo to give 11.0 g of crude aztreonam, 93.2percent yield, 98.9percent purity. To the reaction flask was added 10.7g aztreonam crude product (purity 98.9percent) and 40ml of distilled water, and stirred to cool under a 71/92 0 saturated aqueous sodium carbonate until the solution is clear, was added dropwise hydrochloric acid (1M), and a white precipitate.Suction filtered and the filter cake was dried in vacuo 35 .The above solid was added absolute ethanol (700mL) and heated to 60 dissolved, heating was stopped, cooled with stirring, suction filtered, the filter cake was dried in vacuo at 35 , aztreonam give beta-type compound. Give a white solid 9.3g, 86.9percent yield, 99.9percent purity.
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