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[ CAS No. 4800-94-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 4800-94-6
Chemical Structure| 4800-94-6
Structure of 4800-94-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4800-94-6 ]

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Product Details of [ 4800-94-6 ]

CAS No. :4800-94-6 MDL No. :MFCD00077683
Formula : C17H16N2Na2O6S Boiling Point : -
Linear Structure Formula :- InChI Key :RTYJTGSCYUUYAL-YCAHSCEMSA-L
M.W : 422.36 Pubchem ID :20933
Synonyms :
Sodium carbenicillin;Carbenicillin (sodium salt);NSC 111071;CP 15,639-2;α-Carboxybenzylpenicillin;BRL 2064
Chemical Name :Sodium (2S,5R,6R)-6-(2-carboxylato-2-phenylacetamido)-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate

Calculated chemistry of [ 4800-94-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.41
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 92.55
TPSA : 154.97 ?2

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) : -8.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : -25.12
Log Po/w (XLOGP3) : 1.13
Log Po/w (WLOGP) : -2.56
Log Po/w (MLOGP) : 0.94
Log Po/w (SILICOS-IT) : 0.2
Consensus Log Po/w : -5.08

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.93
Solubility : 0.493 mg/ml ; 0.00117 mol/l
Class : Soluble
Log S (Ali) : -3.98
Solubility : 0.0444 mg/ml ; 0.000105 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.92
Solubility : 5.05 mg/ml ; 0.012 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.27

Safety of [ 4800-94-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P261-P272-P280-P284-P302+P352-P304+P340-P333+P313-P342+P311-P362+P364-P501 UN#:2811
Hazard Statements:H317-H334 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 4800-94-6 ]

* 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 [ 4800-94-6 ]

[ 4800-94-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 56-95-1 ]
  • [ 4800-94-6 ]
  • chlorhexidine carbenicillin [ No CAS ]
YieldReaction ConditionsOperation in experiment
93% In water; butan-1-ol; at 20℃; for 48.0h; General procedure: The synthesis and physical characterization of four beta-lactam-based chlorhexidine GUMBOS, namely chlorhexidine di-ampicillin, chlorhexidine carbenicillin, chlorhexidine di-cephalothin and chlorhexidinedi-oxacillin, were performed using methods previously reported by Cole et al. (2013) [24], but with slight modification. Briefly, stoichiometric amounts of <strong>[56-95-1]chlorhexidine diacetate</strong> and beta-lactam antibiotic, with the latter in slight excess, was stirred for 48 h at room temperature in a butanol:water (1:1) mixture to ensure the complete formation of the beta-lactam-based chlorhexidine GUMBOS. After removing butanol from the GUMBOS products, they were purified by washing several times with cold deionized water and dried overnight with a high vacuum. The structures of chlorhexidine di-ampicillin, chlorhexidine carbenicillin, chlorhexidine di-oxacillin and chlorhexidine di-cephalothin (Figure 1) were mainly confirmed by NMR, mass spectrometry and elemental analysis, among other spectroscopic data.
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