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[ CAS No. 623-33-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 623-33-6
Chemical Structure| 623-33-6
Structure of 623-33-6 * Storage: {[proInfo.prStorage]}

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Product Citations

Product Citations

Robert Kaw?cki ; DOI: PubMed ID:

Abstract: N-Sulfenylimines (sulfenimines, thiooximes, N-alkylidenesulfenamides) were efficiently synthesized through the reaction of primary amines and disulfides with NBS or bromine. This reaction can be carried out in an open flask at room temperature without the need for any transition-metal-containing additives. The use of thiols instead of disulfides gave similar results. A wide range of amines were reacted with aryl and alkyldisulfides, resulting in the formation of sulfenimines in a yield of 44–99%.

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Product Details of [ 623-33-6 ]

CAS No. :623-33-6 MDL No. :MFCD00012871
Formula : C4H10ClNO2 Boiling Point : -
Linear Structure Formula :H3NCH2CO2CH2CH3Cl InChI Key :TXTWXQXDMWILOF-UHFFFAOYSA-N
M.W : 139.58 Pubchem ID :2723640
Synonyms :
Glycine ethyl ester monohydrochloride
Chemical Name :H-Gly-OEt.HCl

Calculated chemistry of [ 623-33-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 32.3
TPSA : 52.32 ?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) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.37
Log Po/w (WLOGP) : 0.31
Log Po/w (MLOGP) : 0.01
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : 0.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.74
Solubility : 25.4 mg/ml ; 0.182 mol/l
Class : Very soluble
Log S (Ali) : -1.03
Solubility : 12.9 mg/ml ; 0.0925 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.33
Solubility : 64.8 mg/ml ; 0.465 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 623-33-6 ]

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

Application In Synthesis of [ 623-33-6 ]

* 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 [ 623-33-6 ]
  • Downstream synthetic route of [ 623-33-6 ]

[ 623-33-6 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 623-33-6 ]
  • [ 4755-77-5 ]
  • [ 29655-79-6 ]
YieldReaction ConditionsOperation in experiment
51% With triethylamine In dichloromethane Example 2 Ii; Compound 4 was prepared according to the Ref: J. Hetero. Chem. 1995, 32, 1693-1702. Then, it was reduced by NaBH4ZLiCl in ethanol solution. Further oxidation by Dess-Martin reagent gave the desired aldehyde 6 in 25 percent overall two-step yield.
Reference: [1] Synthetic Communications, 2000, vol. 30, # 17, p. 3171 - 3180
[2] Patent: WO2007/124546, 2007, A1, . Location in patent: Page/Page column 63
[3] Chemische Berichte, 1897, vol. 30, p. 590
[4] Journal of the American Chemical Society, 1997, vol. 119, # 1, p. 86 - 93
[5] Organic Process Research and Development, 2004, vol. 8, # 2, p. 192 - 200
  • 2
  • [ 623-33-6 ]
  • [ 95-92-1 ]
  • [ 29655-79-6 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1995, vol. 32, # 6, p. 1693 - 1702
  • 3
  • [ 623-33-6 ]
  • [ 157115-85-0 ]
Reference: [1] European Journal of Medicinal Chemistry, 1996, vol. 31, # 2, p. 151 - 157
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