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[ CAS No. 26239-55-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 26239-55-4
Chemical Structure| 26239-55-4
Structure of 26239-55-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 26239-55-4 ]

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Product Details of [ 26239-55-4 ]

CAS No. :26239-55-4 MDL No. :MFCD00008031
Formula : C6H10N2O5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :QZTKDVCDBIDYMD-UHFFFAOYSA-N
M.W : 190.15 Pubchem ID :117765
Synonyms :
Chemical Name :2,2'-((2-Amino-2-oxoethyl)azanediyl)diacetic acid

Calculated chemistry of [ 26239-55-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 6
Num. H-bond acceptors : 7.0
Num. H-bond donors : 4.0
Molar Refractivity : 42.56
TPSA : 121.92 ?2

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) : -9.69 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.08
Log Po/w (XLOGP3) : -3.14
Log Po/w (WLOGP) : -1.01
Log Po/w (MLOGP) : -1.48
Log Po/w (SILICOS-IT) : -1.76
Consensus Log Po/w : -1.46

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 1.36
Solubility : 4310.0 mg/ml ; 22.7 mol/l
Class : Highly soluble
Log S (Ali) : 1.15
Solubility : 2670.0 mg/ml ; 14.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 1.3
Solubility : 3790.0 mg/ml ; 20.0 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 26239-55-4 ]

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

Application In Synthesis of [ 26239-55-4 ]

* 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 [ 26239-55-4 ]

[ 26239-55-4 ] Synthesis Path-Downstream   1~12

  • 1
  • carbamoylmethylimino-di-acetic acid dimethyl ester [ No CAS ]
  • [ 26239-55-4 ]
  • 2
  • [ 139-13-9 ]
  • [ 26239-55-4 ]
YieldReaction ConditionsOperation in experiment
wherein the biological buffer is selected from the group consisting of: N-2-acetamido-2-aminoethanesulfonic acid (ACES); N-2-acetamido-2-iminodiacetic acid (ADA); amino methyl propanediol (AMP); 3-1,1-dimethyl-2-hydroxyethylamino-2-hydroxy propanesulfonic acid (AMPSO); N,N-bis2-hydroxyethyl-2-aminoethanesulfonic acid (BES); N,N-bis-2-hydroxyethylglycine (BICINE); 1,3-bistrishydroxymethylmethylaminopropane (Bis-Tris Propane); 4-cyclohexylamino-1-butane sulfonic acid (CABS); 3-cyclohexylamino-1-propane sulfonic acid (CAPS); ...
Zwitterionic compounds selected from: taurine (2-aminoethanesulphonic acid), 2(N-morpholino)ethanesulphonic acid (MES), N-(2-acetamido)iminodiacetic acid (ADA), N-(2-acetamido)-2-aminoethanesulphonic acid (ACES), N,N-bis(2-hydroxyethyl)-2-aminoethanesulphonic acid (BES), N-N[tris(hydroxymethyl)-methyl]-2-aminoethanesulphonic acid (TES), N-2-hydroxyethylpiperazine-N'-2-ethanesulphonic acid (HEPES), 2-(cyclohexylamino)ethanesulphonic acid (CHES) or 3-(cyclohexylamino)propanesulphonic acid (CAPS),
...g a chronic progressive inflammatory condition or disease by stimulating myeloperoxidase activity comprising systemically administering to a patient in need thereof an effective amount of taurine and at least one N-halo derivative of a zwitterionic compound selected from the group consisting of: taurine (2-aminoethanesulphonic acid), 2(N-morpholino)ethanesulphonic acid (MES), N-(2-acetamido)iminodiacetic acid (ADA), N-(2-acetamido)-2-aminoethanesulphonic acid) (ACES), N,N-bis(2-hydroxylethyl)-2-aminoethanesulphonic acid) (BES), N,N[tris(hydroxymethyl)-methyl]-2-aminoethanesulphonic acid) (TES), N,2-hydroxyethylpiperazine-N'-2-ethanesulphonic acid) (HEPES), N,2-hydroxyethylpiperazine-N'-3-propanesulphonic acid) ((H)EPPS), 2-(cyclohexylamino)ethanesulphonic acid) (CHES), and
The present invention provides a method of stimulating myeloperoxidase activity in a patient in need of such stimulation, which comprises administering to said patient as active agent an effective amount of a zwitterionic compound selected from: taurine (2-aminoethanesulphonic acid), 2(N-morpholino)ethanesulphonic acid (MES), N-(2-acetamido)iminodiacetic acid (ADA), N-(2-acetamido)-2-aminoethanesulphonic acid (ACES), N,N-bis(2-hydroxyethyl)-2-aminoethanesulphonic acid (BES), N-N[tris(hydroxymethyl)-methyl]-2-aminoethanesulphonic acid (TES), N-2-hydroxyethylpiperazine-N'-2-ethanesulphonic acid (HEPES), N-2-hydroxyethylpiperazine-N'3-propanesulphonic acid ((H)EPPS), 2-(cyclohexylamino)ethanesulphonic acid (CHES) or 3-(cyclohexylamino)propanesulphonic acid (CAPS),
Method of claim 4, further comprising administering an N-halo derivative of a compound selected from the group consisting of taurine (2-aminoethanesulphonic acid), 2(N-morpholino)ethanesulphonic acid (MES), N-(2-acetamido)iminodiacetic acid (ADA), N-(2-acetamido)-2-aminoethanesulphonic acid) (ACES), N,N-bis(2-hydroxylethyl)-2-aminoethanesulphonic acid) (BES), N,N[tris(hydroxymethyl)-methyl]-2-aminoethanesulphonic acid) (TES), N,2-hydroxyethylpiperazine-N'-2-ethanesulphonic acid) (HEPES), N,2-hydroxyethylpiperazine-N'-3-propanesulphonic acid) ((H)EPPS), 2-(cyclohexylamino)ethanesulphonic acid) (CHES) and ...
Use of a zwitterionic compound selected from: taurine (2-aminoethanesulphonic acid), 2(N-morpholino)ethanesulphonic acid (MES), N-(2-acetamido) iminodiacetic acid (ADA), N-(2-acetamido)-2-aminoethanesulphonic acid (ACES), N,N-bis(2-hydroxyethyl)-2-aminoethanesulphonic acid (BES), ...
, wherein the plurality of positively charged groups are provided by a biological buffer which is selected from the group consisting of: N-2-acetamido-2-aminoethanesulfonic acid (ACES); N-2-acetamido-2-iminodiacetic acid (ADA); N,N-bis2-hydroxyethyl-2-aminoethanesulfonic acid (BES); N,N-bis-2-hydroxyethylglycine (BICINE); 1,3-bistrishydroxymethylmethylaminopropane (Bis-Tris Propane); 3-N,N-bis-2-hydroxyethylamino-2-hydroxypropanesulfonic acid (DIPSO); -2-hydroxyethylpiperazine-N-3-propanesulfonic acid (EPPS); -2-hydroxyethylpiperazine-N-4-butanesulfonic acid (HEPBS); -2-hydroxyethylpiperazine-N-2-ethanesulfonic acid (HEPES); ...
...econd, higher, pH at which the charge on the ionizable groups is negative, neutral or less positive, wherein said plurality of positively ionizable groups have a pKa between about 4.5 and about 8.5, the ionizable groups being provided by a biological buffer selected from the group consisting of: N-2-acetamido-2-aminoethanesulfonic acid (ACES); N-2-acetamido-2-iminodiacetic acid (ADA); N,N-bis2-hydroxyethyl-2-aminoethanesulfonic acid (BES); N,N-bis-2-hydroxyethylglycine (BICINE); 1,3-bistrishydroxymethylmethylaminopropane (Bis-Tris Propane); 3-N,N-bis-2-hydroxyethylamino-2-hydroxypropanesulfonic acid (DIPSO); -2-hydroxyethylpiperazine-N-3-propanesulfonic acid (EPPS); -2-hydroxyethylpiperazine-N-4-butanesulfonic acid (HEPBS); -2-hydroxyethylpiperazine-N-2-ethanesulfonic acid (HEPES); ...

  • 4
  • nickel(II) chloride hexahydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 71-00-1 ]
  • Na2[Ni(N-(2-acetamido)iminodiacetato)(histidine)(OH)]*0.5H2O [ No CAS ]
  • 5
  • copper(II) choride dihydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 71-00-1 ]
  • Na2[Cu(N-(2-acetamido)iminodiacetato)(histidine)(OH)]*2.5H2O [ No CAS ]
  • 6
  • [ 288-32-4 ]
  • basic nickel carbonate tetrahydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 7732-18-5 ]
  • aqua(imidazole)(N-carbamoylmethyl-iminodiacetato)nickel(II) [ No CAS ]
  • 7
  • [ 288-32-4 ]
  • cobalt(II) hydroxycarbonate*2H2O [ No CAS ]
  • [ 26239-55-4 ]
  • [ 7732-18-5 ]
  • aqua(imidazole)(N-carbamoylmethyl-iminodiacetato)cobalt(II) [ No CAS ]
  • 8
  • basic nickel carbonate tetrahydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 7732-18-5 ]
  • [ 71261-94-4 ]
  • 9
  • manganese(II) chloride tetrahydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 71-00-1 ]
  • [ 330589-00-9 ]
  • 10
  • cobalt(II) chloride hexahydrate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 71-00-1 ]
  • Na2[Co(N-(2-acetamido)iminodiacetato)(histidine)(OH)]*0.75H2O [ No CAS ]
  • 11
  • potassium metavanadate [ No CAS ]
  • [ 26239-55-4 ]
  • [ 7722-84-1 ]
  • K(1+)*VO(O2)N(CH2COO)2(CH2CONH2)(1-)*4H2O=K[VO(O2)N(CH2COO)2(CH2CONH2)]*4H2O [ No CAS ]
  • 12
  • vanadyl(IV) sulfate hydrate [ No CAS ]
  • [ 26239-55-4 ]
  • VO(H2O)(N-(carbamoylmethyl)iminodiacetate)*2H2O [ No CAS ]
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