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[ CAS No. 103-47-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 103-47-9
Chemical Structure| 103-47-9
Structure of 103-47-9 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 103-47-9 ]

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Product Details of [ 103-47-9 ]

CAS No. :103-47-9 MDL No. :MFCD00003835
Formula : C8H17NO3S Boiling Point : -
Linear Structure Formula :- InChI Key :MKWKNSIESPFAQN-UHFFFAOYSA-N
M.W : 207.29 Pubchem ID :66898
Synonyms :
N-Cyclohexyltaurine

Calculated chemistry of [ 103-47-9 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 51.79
TPSA : 74.78 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -8.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.09
Log Po/w (XLOGP3) : -1.24
Log Po/w (WLOGP) : 1.88
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 0.17
Consensus Log Po/w : 0.49

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.08
Solubility : 172.0 mg/ml ; 0.832 mol/l
Class : Very soluble
Log S (Ali) : 0.17
Solubility : 303.0 mg/ml ; 1.46 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.53
Solubility : 6.06 mg/ml ; 0.0292 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.45

Safety of [ 103-47-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103-47-9 ]

* 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.

  • Downstream synthetic route of [ 103-47-9 ]

[ 103-47-9 ] Synthesis Path-Downstream   1~17

  • 2
  • [ 103-47-9 ]
  • [ 103020-61-7 ]
  • 3
  • [ 3851-91-0 ]
  • [ 108-91-8 ]
  • 2) HCl [ No CAS ]
  • [ 103-47-9 ]
  • 4
  • [ 103-47-9 ]
  • (E)-4-(α-aminobenzylidene)-2-cyclohexyl-1,2-thiazetidine 1,1-dioxide [ No CAS ]
  • 5
  • [ 103-47-9 ]
  • [ 148588-19-6 ]
  • 6
  • [ 103-47-9 ]
  • (E)-4-(α-acetamido-4-chlorobenzylidene)-2-cyclohexyl-1,2-thiazetidine 1,1-dioxide [ No CAS ]
  • 7
  • [ 103-47-9 ]
  • (E)-2-cyclohexyl-4-(α-phenylacetamido-4-chlorobenzylidene)-1,2-thiazetidine 1,1-dioxide [ No CAS ]
  • 8
  • [ 103-47-9 ]
  • (E)-2-cyclohexyl-4-(α-phenoxyacetamido-4-chlorobenzylidene)-1,2-thiazetidine 1,1-dioxide [ No CAS ]
YieldReaction ConditionsOperation in experiment
wherein the biological buffer is selected from the group consisting of: ... 1,3-bistrishydroxymethylmethylaminopropane (Bis-Tris Propane); 4-cyclohexylamino-1-butane sulfonic acid (CABS); 3-cyclohexylamino-1-propane sulfonic acid (CAPS); 3-cyclohexylamino-2-hydroxy-1-propane sulfonic acid (CAPSO); 2-N-cyclohexylaminoethanesulfonic acid (CHES); 3-N,N-bis-2-hydroxyethylamino-2-hydroxypropanesulfonic acid (DIPSO); N-2-hydroxyethylpiperazine-N-3-propanesulfonic acid (EPPS); N-2-hydroxyethylpiperazine-N-4-butanesulfonic acid (HEPBS); ...
Zwitterionic compounds selected from: ... 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: ... 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
Method of claim 4, further comprising administering an N-halo derivative of a compound selected from the group consisting of ... 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 3-(cyclohexylamino) propanesulphonic acid) (CAPS).
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: ... 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),
Use of a zwitterionic compound selected from: ... 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),

  • 10
  • [ 103-47-9 ]
  • 1-ethyl-3-methylimidazolium hydroxide [ No CAS ]
  • [ 1612259-41-2 ]
  • 11
  • [ 103-47-9 ]
  • [ 75-59-2 ]
  • [ 122732-69-8 ]
  • 12
  • [ 103-47-9 ]
  • [ 77-98-5 ]
  • [ 122732-70-1 ]
  • 13
  • [ 103-47-9 ]
  • [ 2052-49-5 ]
  • [ 113599-04-5 ]
  • 14
  • [ 103-47-9 ]
  • [ 123-41-1 ]
  • cholinium 2-(cyclohexylamino)ethanesulfonate [ No CAS ]
  • 15
  • [ 103-47-9 ]
  • TPO chloride [ No CAS ]
  • C31H37NO5PS(1-)*K(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile;Reflux; As shown in Scheme 4, reaction of TPO chloride (2) with 2- (Cyclohexylamino)ethanesulfonic acid (6) in the presence of K2C03 in acetonitrile under reflux gives water soluble photo initiator IV.
  • 16
  • [ 103-47-9 ]
  • (3,5-bis(chloromethyl)-2,4,6-trimethylphenyl)(diphenylphosphoryl)methanone [ No CAS ]
  • C40H53N2O8PS2(2-)*2K(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In acetonitrile;Reflux; As shown in Scheme 7, reaction of TPO di-chloride (4) with 2 equivalents of <strong>[103-47-9]2-(Cyclohexylamino)ethanesulfonic acid</strong> (6) in the presence of K2CO3 in acetonitrile under reflux gives water soluble photo initiator VII.
  • 17
  • [ 108-91-8 ]
  • [ 15484-44-3 ]
  • [ 103-47-9 ]
YieldReaction ConditionsOperation in experiment
10.9 g In water; at 50.0℃; for 6.0h;Reflux; 1) 99 g (1 mol) of cyclohexylamine was heated to 50 C, and then a solution of 181 g (0.98 mol) of sodium 2-chloroethylsulfonate dissolved in 170 mL of water was dissolved by heating, and the mixture was stirred and heated to reflux for 6 hours. ; 2) After the reaction liquid obtained in the step 1) is cooled, 5.5 g of activated carbon is added, and the reflux reaction is complete; 3) The reaction liquid obtained in the step 2) is filtered while hot, the filtrate is concentrated to 48 mL, 200 mL of ethanol is added, and the pH is adjusted to 5.0-6.0 with glacial acetic acid; 35 mL of ethanol is added, cooled to 10 C, and filtered; 4) Add the filter residue obtained in step 3) to 280 mL of hot ethanol and heat to reflux.Add 38 mL of water, filter while hot, cool to 10 C, and filter.The filtrate was washed with cold ethanol and dried to give 45.0 g (0.182 mol) of 2-cyclohexylaminoethanesulfonic acid with an HPLC purity of 98%; Step 5): The filtrate obtained in the step 4) is concentrated to 170 mL, and filtered.Add the filter residue to 120 mL of hot ethanol, heat to reflux, add 16 mL of water, filter while hot, and cool to 10 C.Filtration, the residue was washed with ethanol and dried to give 10.9 g.(0.044 mol) 2-cyclohexylaminoethanesulfonic acid having an HPLC purity of 98%.
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