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[ CAS No. 122547-49-3 ] {[proInfo.proName]}

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Chemical Structure| 122547-49-3
Chemical Structure| 122547-49-3
Structure of 122547-49-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 122547-49-3 ]

CAS No. :122547-49-3 MDL No. :MFCD01682061
Formula : C12H14NNaO5S Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :307.30 Pubchem ID :-
Synonyms :
Faropenem sodium

Calculated chemistry of [ 122547-49-3 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 3
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.66
TPSA : 115.2 Ų

Pharmacokinetics

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) : -7.98 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.23
Log Po/w (XLOGP3) : 0.27
Log Po/w (WLOGP) : -1.34
Log Po/w (MLOGP) : 0.36
Log Po/w (SILICOS-IT) : 0.24
Consensus Log Po/w : -2.54

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.72
Solubility : 5.89 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (Ali) : -2.25
Solubility : 1.73 mg/ml ; 0.00562 mol/l
Class : Soluble
Log S (SILICOS-IT) : 0.04
Solubility : 341.0 mg/ml ; 1.11 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.78

Safety of [ 122547-49-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 122547-49-3 ]

* 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.

  • Upstream synthesis route of [ 122547-49-3 ]
  • Downstream synthetic route of [ 122547-49-3 ]

[ 122547-49-3 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 106559-80-2 ]
  • [ 122547-49-3 ]
YieldReaction ConditionsOperation in experiment
73.3%
Stage #1: With sodium isooctanoate; sodium caprylate; triphenylphosphine In dichloromethane; ethyl acetate at 20℃;
Stage #2: With tetrakis(triphenylphosphine) palladium(0) In dichloromethane; ethyl acetate at 25 - 30℃; for 0.666667 h; Inert atmosphere
At room temperature, the intermediate II150g with 1110mL methylene chloride was stirred and dissolved, followed by the addition of triphenylphosphine 18g andSodium caprylate in ethyl acetate (92 g sodium isooctanoate + 1110 mL ethyl acetate) gave a light yellow clear liquid. Replace with N2 for 5 min, add 2.664 g of tetrakis (triphenylphosphine) palladium under N2 protection,After the addition, N2 protection under 25 ~ 30 ° C for 40min; At room temperature, 40 g of purified water was added to the reaction liquid,20 ~ 30 ° C crystallization 2h, cooled to -5 ~ 0 ° C ,Stirring 2h, suction filtration,The filter cake was rinsed with 200 mL × 3 ethyl acetate,Filter cake 35 ~ 40 ° C vacuum drying,Have white powder 119g, the molar yield of 73.3percent
Reference: [1] Organic Process Research and Development, 2010, vol. 14, # 4, p. 939 - 941
[2] Patent: CN107337684, 2017, A, . Location in patent: Paragraph 0052; 0086-0094; 0110-0112
[3] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
  • 2
  • [ 106560-14-9 ]
  • [ 122547-49-3 ]
YieldReaction ConditionsOperation in experiment
125 g With sodium 2-ethylhexanoic acid In tetrahydrofuran; water at 20℃; for 2 h; The concentrated product obtained in the above was dissolved in 600 ml of tetrahydrofuran, and a mixed solution of 100.0 g of sodium 2-ethylhexanoate in tetrahydrofuran (200 ml) and water (200 ml) was added and stirred at room temperature for 2 h. A light yellow solid was formed, filtered, and the crude product of faroconin sodium was 147.0g.;_Example 6;_The solid was dissolved in deionized water (2200 ml) at room temperature and acetone was slowly added with stirring until the solution began to become cloudy. When about 750 ml of acetone was added. The solution began to become turbid, stop adding, continue to stir the crystal overnight, pumping, acetone washing, drying, to be white faropernan sodium boutique 125.0g.
Reference: [1] Patent: CN103880864, 2017, B, . Location in patent: Paragraph 0015; 0038; 0039; 0040; 0041
  • 3
  • [ 76899-07-5 ]
  • [ 122547-49-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
[2] Patent: CN103880864, 2017, B,
  • 4
  • [ 106560-32-1 ]
  • [ 122547-49-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
[2] Patent: CN103880864, 2017, B,
  • 5
  • [ 120705-67-1 ]
  • [ 122547-49-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
  • 6
  • [ 429691-43-0 ]
  • [ 122547-49-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 1997, vol. 5, # 7, p. 1389 - 1399
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