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[ CAS No. 37091-66-0 ] {[proInfo.proName]}

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Chemical Structure| 37091-66-0
Chemical Structure| 37091-66-0
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Product Details of [ 37091-66-0 ]

CAS No. :37091-66-0 MDL No. :MFCD00864967
Formula : C20H23N5O6S Boiling Point : -
Linear Structure Formula :- InChI Key :JTWOMNBEOCYFNV-NFFDBFGFSA-N
M.W : 461.49 Pubchem ID :6479523
Synonyms :

Calculated chemistry of [ 37091-66-0 ]

Physicochemical Properties

Num. heavy atoms : 32
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.45
Num. rotatable bonds : 8
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 124.48
TPSA : 173.45 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 0.07
Log Po/w (WLOGP) : -1.37
Log Po/w (MLOGP) : 0.47
Log Po/w (SILICOS-IT) : -0.99
Consensus Log Po/w : -0.1

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.11

Water Solubility

Log S (ESOL) : -2.36
Solubility : 2.03 mg/ml ; 0.0044 mol/l
Class : Soluble
Log S (Ali) : -3.27
Solubility : 0.25 mg/ml ; 0.000542 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.58
Solubility : 1.21 mg/ml ; 0.00263 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.68

Safety of [ 37091-66-0 ]

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

Application In Synthesis of [ 37091-66-0 ]

* 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 [ 37091-66-0 ]
  • Downstream synthetic route of [ 37091-66-0 ]

[ 37091-66-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 37091-66-0 ]
  • [ 37091-65-9 ]
Reference: [1] Patent: CN105753886, 2016, A, . Location in patent: Paragraph 0038; 0039; 0040; 0041; 0042; 0043
[2] Patent: CN105777778, 2016, A, . Location in patent: Paragraph 0031; 0045; 0046; 0047; 0048; 0049; 0050
  • 2
  • [ 69-53-4 ]
  • [ 13214-53-4 ]
  • [ 37091-66-0 ]
YieldReaction ConditionsOperation in experiment
99.5% With triethylamine In tetrahydrofuran; 1,4-dioxane; water; acetone at 5 - 15℃; for 3 h; Step S1, under room temperature conditions,30 parts of ampicillin trihydrate was added to the reaction vessel in parts by weight,60 parts of acetone, 250 parts of water,Dioxane and tetrahydrofuran, 5 parts,Stir well;The ratio by weight of dioxane to tetrahydrofuran was 4: 1;Step S2,When the temperature of the material in the reaction vessel was reduced to 10 to 15 ° C, 9 parts of triethylamine was added dropwise,Stirring to completely clear the solution in the reaction vessel;In step S3,When the temperature of the material in the reaction vessel is reduced to 5 to 10 ° C,Slowly add1- chlorocarbonyl-2-imidazolidinone10.92 parts,Keep 15 , stirring reaction 3h;In Step S4, hydrochloric acid was added to the reaction vessel,Adjust the pH to 3 ~ 4,Placing at 3 ~ 5 ° C under the conditions of azlocillin acid crystallization, precipitate precipitation;Step S5, filtration, sedimentation,After rinsing with acetone and drying in vacuo,Obtain azlocillin acid.
Reference: [1] Patent: CN105753886, 2016, A, . Location in patent: Paragraph 0032; 0033; 0034; 0035; 0036; 0037
[2] European Journal of Medicinal Chemistry, 1982, vol. 17, # 1, p. 59 - 63
[3] Patent: CN105777778, 2016, A, . Location in patent: Paragraph 0031; 0032; 0033; 0034; 0035; 0036; 0037
  • 3
  • [ 551-16-6 ]
  • [ 37091-70-6 ]
  • [ 37091-66-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 1982, vol. 17, # 1, p. 59 - 63
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