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[ CAS No. 6000-44-8 ] {[proInfo.proName]}

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Chemical Structure| 6000-44-8
Chemical Structure| 6000-44-8
Structure of 6000-44-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 6000-44-8 ]

CAS No. :6000-44-8 MDL No. :MFCD00062543
Formula : C2H4NNaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :WUWHFEHKUQVYLF-UHFFFAOYSA-M
M.W : 97.05 Pubchem ID :4684308
Synonyms :
Sodium glycinate

Calculated chemistry of [ 6000-44-8 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 14.26
TPSA : 66.15 Ų

Pharmacokinetics

GI absorption : Low
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) : -9.17 cm/s

Lipophilicity

Log Po/w (iLOGP) : -8.37
Log Po/w (XLOGP3) : -3.21
Log Po/w (WLOGP) : -2.3
Log Po/w (MLOGP) : -3.58
Log Po/w (SILICOS-IT) : -1.04
Consensus Log Po/w : -3.7

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.65
Solubility : 4300.0 mg/ml ; 44.3 mol/l
Class : Highly soluble
Log S (Ali) : 2.39
Solubility : 23900.0 mg/ml ; 246.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.83
Solubility : 659.0 mg/ml ; 6.79 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 6000-44-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312+P330-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 6000-44-8 ]

* 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 [ 6000-44-8 ]
  • Downstream synthetic route of [ 6000-44-8 ]

[ 6000-44-8 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 6000-44-8 ]
  • [ 2946-39-6 ]
  • [ 87650-99-5 ]
  • [ 6974-78-3 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 34, p. 3571 - 3572
[2] Tetrahedron Letters, 1983, vol. 24, # 34, p. 3571 - 3572
  • 2
  • [ 617-09-4 ]
  • [ 6000-44-8 ]
  • [ 56-40-6 ]
  • [ 1670-97-9 ]
Reference: [1] Patent: US2003/125579, 2003, A1,
  • 3
  • [ 6000-44-8 ]
  • [ 101-41-7 ]
  • [ 500-98-1 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 3842
  • 4
  • [ 55150-29-3 ]
  • [ 6000-44-8 ]
  • [ 2224-00-2 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 24, p. 5787 - 5798
  • 5
  • [ 109-83-1 ]
  • [ 6000-44-8 ]
YieldReaction ConditionsOperation in experiment
96.7% With sodium hydroxide In water at 160℃; 10 g (calculated on the basis of the dry substance) of a Pd-doped copper catalyst on active carbon (Degussa AG, CE 1015 OY/W) suspended in water was placed first analogously to example 1 in an autoclave and 61 g ethanolamine and 272 g sodium hydroxide solution (15percent by weight) were added. The autoclave was closed and the contents were heated to 160° C. The pressure was kept at 12 bar (absolute) and the hydrogen that formed was continuously discharged by a pressure control valve. After the end of the reaction (which is evident from the decrease in gas release) it was cooled to 90° C. and the catalyst was removed from the product solution by filtration. 315 g filtrate which contained 29.8 g percent by weight Na glycinate was obtained (corresponds to a yield of 96.7percent of theory).The filtered catalyst was suspended in 10 g water and fed back into subsequent batches.
Reference: [1] Patent: US2009/163739, 2009, A1, . Location in patent: Page/Page column 2-3
  • 6
  • [ 56-40-6 ]
  • [ 6000-44-8 ]
YieldReaction ConditionsOperation in experiment
100% With sodium hydroxide In glycerol at 120℃; for 1 h; EXAMPLE 1Synthesis of Sodium Glvcinate Reagent CompositionA glass reactor vessel was charged with 25g glycerol, 13.5g of glycine and 7.0g of sodium hydroxide pellets. These were heated together at 120°C for one hour. Water was continuously distilled from the resultant reagent composition. This reagent composition provided a 100percent yield of sodium glycine in glycerol. This composition can be prepared as a pre-mix as herein described and then charged to a reactor with a fatty acid ester to conduct a reaction to produce cocoyi glycinate. Alternatively, the sodium glycine slurry and and glycerol can be formed in situ as is described in the following reaction scheme.
Reference: [1] Patent: WO2013/14265, 2013, A1, . Location in patent: Page/Page column 13-14
[2] Chemische Berichte, 1930, vol. 63, p. 1731
[3] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1929, vol. 189, p. 105[4] Bulletin de la Societe Chimique de France, 1932, vol. <4>51, p. 67
[5] Bulletin de la Societe Chimique de France, 1932, vol. <4>51, p. 69[6] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1929, vol. 189, p. 105
[7] Patent: US7351864, 2008, B2, . Location in patent: Page/Page column 24-25; 27
[8] Journal of Physical Chemistry B, 2010, vol. 114, # 37, p. 12157 - 12161
[9] Journal of Biomolecular Structure and Dynamics, 2018, vol. 36, # 5, p. 1329 - 1350
  • 7
  • [ 141-43-5 ]
  • [ 6000-44-8 ]
YieldReaction ConditionsOperation in experiment
> 99 %Spectr. With C20H28ClN2OPRu; sodium hydroxide In 1,4-dioxane; water at 125℃; for 24 h; Inert atmosphere; Glovebox; Schlenk technique General procedure: In a glove box, a 25 mL Schlenk flask was charged with a stirring bar, catalyst (0.005-0.01 mmol), NaOH or KOH (5.5-10 mmol), amino alcohol (1-5 mmol), water (0.3-0.5 mL) and dioxane (0-0.5 mL) under an atmosphere of nitrogen (see Table 9 for specific amounts used). The flask was taken out of the glove box, equipped with a condenser and the solution was refluxed (oil bath temperature 125° C.) with stirring in an open system under a flow of argon for 24 h. After cooling to room temperature, 1-5 mmol of pyridine was added to the crude reaction mixture as an internal standard. 0-2 mL water was added, leading to a homogeneous solution. Then 0.05 mL of the solution was dissolved in D2O for determination of the conversion of amino alcohol and the yield of amino acid salt by 1H NMR spectroscopy. Isolation of alanine is given as a specific example.
Reference: [1] Patent: JP2005/330225, 2005, A, . Location in patent: Page/Page column 9
[2] Journal of the American Chemical Society, 2016, vol. 138, # 19, p. 6143 - 6146
[3] Patent: JP2017/43587, 2017, A, . Location in patent: Paragraph 0076
[4] Patent: US2017/283447, 2017, A1, . Location in patent: Paragraph 0291; 0326
  • 8
  • [ 56-40-6 ]
  • [ 6000-44-8 ]
Reference: [1] Patent: US4028390, 1977, A,
  • 9
  • [ 56-40-6 ]
  • [ 6000-44-8 ]
Reference: [1] Patent: US4028390, 1977, A,
  • 10
  • [ 459-73-4 ]
  • [ 6000-44-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 45, p. 11306 - 11310[2] Angew. Chem., 2012, p. 11468 - 11472
  • 11
  • [ 51514-20-6 ]
  • [ 6000-44-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1981, vol. 29, # 7, p. 1998 - 2004
  • 12
  • [ 1345-25-1 ]
  • [ 6000-44-8 ]
  • [ 20150-34-9 ]
Reference: [1] Patent: US2007/270591, 2007, A1, . Location in patent: Page/Page column 5
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