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

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2D 3D

Structure of 126-83-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 126-83-0 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 126-83-0 ]

SDS Specification

Alternatived Products of [ 126-83-0 ]

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 ]

Reference： [1]Journal of Heterocyclic Chemistry,1965,vol. 2,p. 430 - 440

2
[ 18811-62-6 ]
[ 126-83-0 ]
3-sulfomethyl-2,8-dioxa-5-azonia-spiro[4.5]decane; chloride [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,1965,vol. 2,p. 430 - 440

3
[ 126-83-0 ]
[ 5521-77-7 ]
3-sulfomethyl-2-oxa-5-azonia-spiro[4.4]nonane; chloride [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,1965,vol. 2,p. 430 - 440

4
[ 126-83-0 ]
[ 50339-65-6 ]
3,3-diethyl-5-sulfomethyl-oxazolidinium; chloride [ No CAS ]

Reference： [1]Journal of Heterocyclic Chemistry,1965,vol. 2,p. 430 - 440

5
[ 126-83-0 ]
[ 76274-72-1 ]

Reference： [1]Soviet progress in chemistry,1967,vol. 33,p. 57 - 58
Ukrainskii Khimicheskii Zhurnal (Russian Edition),1967,vol. 33,p. 596 - 597

6
[ 126-83-0 ]
[ 13342-22-8 ]
[ 82692-97-5 ]