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[ CAS No. 141-46-8 ] {[proInfo.proName]}

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Chemical Structure| 141-46-8
Chemical Structure| 141-46-8
Structure of 141-46-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141-46-8 ]

CAS No. :141-46-8 MDL No. :MFCD00038088
Formula : C2H4O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WGCNASOHLSPBMP-UHFFFAOYSA-N
M.W : 60.05 Pubchem ID :756
Synonyms :

Calculated chemistry of [ 141-46-8 ]

Physicochemical Properties

Num. heavy atoms : 4
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 13.09
TPSA : 37.3 Ų

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) : -7.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.29
Log Po/w (XLOGP3) : -0.93
Log Po/w (WLOGP) : -0.82
Log Po/w (MLOGP) : -1.3
Log Po/w (SILICOS-IT) : -0.33
Consensus Log Po/w : -0.62

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.44
Solubility : 165.0 mg/ml ; 2.75 mol/l
Class : Highly soluble
Log S (Ali) : 0.63
Solubility : 257.0 mg/ml ; 4.27 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : 0.52
Solubility : 197.0 mg/ml ; 3.28 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 141-46-8 ]

Signal Word:Danger Class:3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P337+P313-P305+P351+P338-P362+P364-P303+P361+P353-P332+P313-P403+P235 UN#:1993
Hazard Statements:H315-H319-H225 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 141-46-8 ]

* 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 [ 141-46-8 ]
  • Downstream synthetic route of [ 141-46-8 ]

[ 141-46-8 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 107-21-1 ]
  • [ 141-46-8 ]
  • [ 5694-68-8 ]
Reference: [1] Patent: WO2010/3931, 2010, A1, . Location in patent: Page/Page column 12
  • 2
  • [ 646-06-0 ]
  • [ 50-00-0 ]
  • [ 5694-68-8 ]
  • [ 628-35-3 ]
  • [ 31144-13-5 ]
  • [ 39239-93-5 ]
  • [ 107-21-1 ]
  • [ 141-46-8 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 15, p. 3243 - 3246
  • 3
  • [ 420-04-2 ]
  • [ 141-46-8 ]
  • [ 4570-45-0 ]
YieldReaction ConditionsOperation in experiment
71.3% With sodium hydroxide In tetrahydrofuran; water at 0 - 20℃; for 24 h; Example 2: Preparation of 2-amino-oxazole. To a solution of cyanamide (19.8 ml of 50percent w/w in water, 0.25 mol) in THF (60 ml) was added the hydroxyacetaldehyde (15 g, 0.25 mol) in 24 ml of water. The reaction mixture was treated at 00C with a solution of sodium hydroxide 2 M (25.2 ml, 0.05 mol). The mixture was allowed to warm to room temperature and stirred for 24 hrs. The volatiles were removed in vacuo (THF) and the remaining aqueous solution was extracted with four portions of 200 ml of ethyl acetate. The organic extracts were dried over sodium sulfate and concentrated in vacuo, yielding 14.968 g (71.3percent) of a white solid. 400 MHz 1H NMR (CDCl3) δ: 7.13 (s, IH), 6.74 (s, IH), 5.26 (br. s, 2H). CaIc. for C3H4N2O: C 42.86, H 4.80, N 33.32; found C 43.01, H 4.87, N 33.11.
66% With sodium hydroxide In tetrahydrofuran; water at 0℃; for 24 h; To a solution of cyanamide (33ml, 50percentwt in water, 0.416mol) in THF (100ml), wasadded an aqueous solution of 2-hydroxyacetaldehyde (25g, 0.41 6mol) in water (40ml),followed by the dropwise addition of 2M sodium hydroxide (42ml, 0.083mol) at 0°C. Stirringwas continued for a total of 24 hours. Then, the reaction mixture was concentrated in vacua toremove most of the THF. The remaining water layer was extracted with ethyl acetate (4 x200ml). The extract was dried over sodium sulfate and the solvent was evaporated in vacua.This gave the white solid product A (23 g, 66percent).
66% With sodium hydroxide In tetrahydrofuran; water at 0℃; for 24 h; Example 35: Preparation of 2-amino-oxazole.; To a solution of cyanamide (33 ml, 50percent wt in water, 0.416 mol) in THF (100 ml), is added an aqueous solution of 2-hydroxyacetaldehyde (25g, 0.416 mol) in water (40ml),followed by the dropwise addition of 2M sodium hydroxide (42 ml, 0.083 mol) at O°C.Stirring is continued for a total of 24 hours. Then, the reaction mixture is concentrated in vacuo to remove most of the THF. The remaining water layer is extracted four times with 200 ml each of ethyl acetate. The extract is dried over sodium sulfate and the solvent is evaporated in vacuo. This produces a white solid product (23g, 66percent).
Reference: [1] Patent: WO2007/123892, 2007, A2, . Location in patent: Page/Page column 50
[2] Patent: WO2004/110990, 2004, A2, . Location in patent: Page 37
[3] Patent: WO2006/44869, 2006, A1, . Location in patent: Page/Page column 132
[4] Chemistry - A European Journal, 2013, vol. 19, # 14, p. 4586 - 4595
[5] Synthesis, 1976, p. 591 - 593
[6] Journal of the American Chemical Society, 2017, vol. 139, # 26, p. 8780 - 8783
  • 4
  • [ 420-04-2 ]
  • [ 141-46-8 ]
  • [ 4570-45-0 ]
  • [ 7720-39-0 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 26, p. 8780 - 8783
  • 5
  • [ 420-04-2 ]
  • [ 4124-63-4 ]
  • [ 141-46-8 ]
  • [ 4570-45-0 ]
  • [ 96-50-4 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 33, p. 13889 - 13895
  • 6
  • [ 420-04-2 ]
  • [ 141-46-8 ]
  • [ 7720-39-0 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 26, p. 8780 - 8783
  • 7
  • [ 420-04-2 ]
  • [ 141-46-8 ]
  • [ 4570-45-0 ]
  • [ 7720-39-0 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 26, p. 8780 - 8783
  • 8
  • [ 96-26-4 ]
  • [ 69816-37-1 ]
  • [ 141-46-8 ]
  • [ 5521-58-4 ]
Reference: [1] Journal of the American Society for Mass Spectrometry, 2016, vol. 27, # 5, p. 897 - 907
  • 9
  • [ 141-46-8 ]
  • [ 62147-49-3 ]
  • [ 40031-31-0 ]
  • [ 50-99-7 ]
  • [ 50-99-7 ]
Reference: [1] Carbohydrate Research, 1983, vol. 116, p. 197 - 208
  • 10
  • [ 1147550-11-5 ]
  • [ 141-46-8 ]
  • [ 872-35-5 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 26, p. 8780 - 8783
  • 11
  • [ 40835-42-5 ]
  • [ 111-77-3 ]
  • [ 111-96-6 ]
  • [ 124-38-9 ]
  • [ 141-46-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1982, vol. 18, p. 26 - 31[2] Zhurnal Organicheskoi Khimii, 1982, vol. 18, # 1, p. 32 - 38
  • 12
  • [ 50-99-7 ]
  • [ 67-63-0 ]
  • [ 67-56-1 ]
  • [ 96-26-4 ]
  • [ 108-21-4 ]
  • [ 623-61-0 ]
  • [ 107-21-1 ]
  • [ 141-46-8 ]
  • [ 116-09-6 ]
  • [ 67-64-1 ]
Reference: [1] Patent: US2011/137085, 2011, A1, . Location in patent: Page/Page column 9-10
  • 13
  • [ 72915-12-9 ]
  • [ 25561-30-2 ]
  • [ 141-46-8 ]
  • [ 354-38-1 ]
  • [ 55982-15-5 ]
Reference: [1] Environmental Science and Technology, 1998, vol. 32, # 16, p. 2357 - 2370
  • 14
  • [ 125708-01-2 ]
  • [ 873-62-1 ]
  • [ 141-46-8 ]
Reference: [1] Chemical & Pharmaceutical Bulletin, 1989, vol. 37, # 7, p. 1922 - 1924
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