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[ CAS No. 126-83-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 126-83-0
Chemical Structure| 126-83-0
Structure of 126-83-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 126-83-0 ]

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Product Details of [ 126-83-0 ]

CAS No. :126-83-0 MDL No. :MFCD00013378
Formula : C3H6ClNaO4S Boiling Point : No data available
Linear Structure Formula :- InChI Key :TZLNJNUWVOGZJU-UHFFFAOYSA-M
M.W : 196.59 Pubchem ID :23662382
Synonyms :

Calculated chemistry of [ 126-83-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.18
TPSA : 85.81 ?2

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) : -8.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : -6.06
Log Po/w (XLOGP3) : -0.92
Log Po/w (WLOGP) : 0.21
Log Po/w (MLOGP) : -0.54
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : -1.54

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.28
Solubility : 103.0 mg/ml ; 0.523 mol/l
Class : Very soluble
Log S (Ali) : -0.4
Solubility : 78.5 mg/ml ; 0.399 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.13
Solubility : 147.0 mg/ml ; 0.748 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.13

Safety of [ 126-83-0 ]

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

Application In Synthesis of [ 126-83-0 ]

* 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.

  • Downstream synthetic route of [ 126-83-0 ]

[ 126-83-0 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 50339-66-7 ]
  • [ 126-83-0 ]
  • 3-sulfomethyl-2-oxa-5-azonia-spiro[4.5]decane; chloride [ No CAS ]
  • 2
  • [ 18811-62-6 ]
  • [ 126-83-0 ]
  • 3-sulfomethyl-2,8-dioxa-5-azonia-spiro[4.5]decane; chloride [ No CAS ]
  • 3
  • [ 126-83-0 ]
  • [ 5521-77-7 ]
  • 3-sulfomethyl-2-oxa-5-azonia-spiro[4.4]nonane; chloride [ No CAS ]
  • 4
  • [ 126-83-0 ]
  • [ 50339-65-6 ]
  • 3,3-diethyl-5-sulfomethyl-oxazolidinium; chloride [ No CAS ]
  • 6
  • [ 126-83-0 ]
  • [ 13342-22-8 ]
  • [ 82692-97-5 ]
  • 7
  • [ 126-83-0 ]
  • [ 41115-30-4 ]
  • [ 82692-96-4 ]
  • 8
  • [ 126-83-0 ]
  • [ 73674-62-1 ]
  • [ 83777-30-4 ]
  • 9
  • [ 126-83-0 ]
  • [ 103-69-5 ]
  • [ 82692-89-5 ]
  • 10
  • [ 126-83-0 ]
  • [ 102-27-2 ]
  • [ 82692-93-1 ]
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