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[ CAS No. 89786-04-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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There will be a HazMat fee per item when shipping a dangerous goods. The HazMat fee will be charged to your UPS/DHL/FedEx collect account or added to the invoice unless the package is shipped via Ground service. Ship by air in Excepted Quantity (each bottle), which is up to 1g/1mL for class 6.1 packing group I or II, and up to 25g/25ml for all other HazMat items.

Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 89786-04-9
Chemical Structure| 89786-04-9
Structure of 89786-04-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89786-04-9 ]

CAS No. :89786-04-9 MDL No. :MFCD00867002
Formula : C10H12N4O5S Boiling Point : -
Linear Structure Formula :- InChI Key :LPQZKKCYTLCDGQ-WEDXCCLWSA-N
M.W : 300.29 Pubchem ID :123630
Synonyms :
YTR-830H;CL-298741;Tazobactamum;Tazobactam

Calculated chemistry of [ 89786-04-9 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 7.0
Num. H-bond donors : 1.0
Molar Refractivity : 68.49
TPSA : 130.84 Ų

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) : -9.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.05
Log Po/w (XLOGP3) : -1.98
Log Po/w (WLOGP) : -0.82
Log Po/w (MLOGP) : -0.44
Log Po/w (SILICOS-IT) : -2.0
Consensus Log Po/w : -1.04

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.44
Solubility : 109.0 mg/ml ; 0.362 mol/l
Class : Very soluble
Log S (Ali) : -0.24
Solubility : 171.0 mg/ml ; 0.57 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.25
Solubility : 168.0 mg/ml ; 0.56 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 4.23

Safety of [ 89786-04-9 ]

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

Application In Synthesis of [ 89786-04-9 ]

* 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 [ 89786-04-9 ]
  • Downstream synthetic route of [ 89786-04-9 ]

[ 89786-04-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 89789-07-1 ]
  • [ 100-66-3 ]
  • [ 89786-04-9 ]
YieldReaction ConditionsOperation in experiment
21.11 g With trifluoroacetic acid In methanol; dichloromethane at -15 - 10℃; for 5 h; A solution of compound G in methylene chloride was transferred to a 1000 mL four-necked flask, 100 mL of methanol was added, cooled to -15 to -10 ° C, 100 mL of trifluoroacetic acid, 11.35 g (0.105 mol) of anisole, And the reaction was carried out for 5 hours. When the residue of the compound G was less than 1percent, the reaction was terminated.To the reaction system was added 100 mL of pure water, the mass fraction was 10percentNaOH aqueous solution to adjust the pH value to 7.2 ~ 7.5, then continue to stir for 10min, standing stratified, the water layer with a 10percent hydrochloric acid aqueous solution to adjust the pH value to 1.5 ~ 2.0, filter, filter the cake with cold water, The resulting filter cake was vacuum dried at 40 ° C for 6 h to give 21.11 g of tazobactam, HPLC purity of 99.63percent and a two-step molar yield of 70.29percent.
Reference: [1] Patent: CN107033161, 2017, A, . Location in patent: Paragraph 0050; 0052; 0054
  • 2
  • [ 89789-07-1 ]
  • [ 89786-04-9 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 11, p. 3633 - 3637
[2] Journal of Organic Chemistry, 1991, vol. 56, # 11, p. 3633 - 3637
[3] Patent: CN107586305, 2018, A, . Location in patent: Paragraph 0050; 0051; 0052; 0053; 0054; 0055
[4] Patent: CN108164550, 2018, A, . Location in patent: Paragraph 0039; 0040; 0041; 0042; 0043
  • 3
  • [ 205320-23-6 ]
  • [ 89786-04-9 ]
Reference: [1] Patent: WO2014/37893, 2014, A1,
  • 4
  • [ 87579-79-1 ]
  • [ 89786-04-9 ]
Reference: [1] Patent: CN107033161, 2017, A,
  • 5
  • [ 73968-83-9 ]
  • [ 89786-04-9 ]
Reference: [1] Patent: CN108164550, 2018, A,
  • 6
  • [ 85573-73-5 ]
  • [ 89786-04-9 ]
Reference: [1] Patent: CN108164550, 2018, A,
  • 7
  • [ 89786-04-9 ]
  • [ 61477-96-1 ]
  • [ 59703-84-3 ]
  • [ 89785-84-2 ]
Reference: [1] Patent: EP1759697, 2007, A1, . Location in patent: Page/Page column 2-3
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