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[ CAS No. 1004-40-6 ] {[proInfo.proName]}

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Chemical Structure| 1004-40-6
Chemical Structure| 1004-40-6
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Product Details of [ 1004-40-6 ]

CAS No. :1004-40-6 MDL No. :MFCD00006077
Formula : C4H5N3OS Boiling Point : -
Linear Structure Formula :- InChI Key :YFYYRKDBDBILSD-UHFFFAOYSA-N
M.W :143.17 Pubchem ID :1201441
Synonyms :

Calculated chemistry of [ 1004-40-6 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 3.0
Molar Refractivity : 36.65
TPSA : 106.76 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) : -7.9 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.47
Log Po/w (XLOGP3) : -1.02
Log Po/w (WLOGP) : 0.02
Log Po/w (MLOGP) : -0.94
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 0.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.58
Solubility : 37.8 mg/ml ; 0.264 mol/l
Class : Very soluble
Log S (Ali) : -0.73
Solubility : 26.4 mg/ml ; 0.184 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.29
Solubility : 7.39 mg/ml ; 0.0516 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 1004-40-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1004-40-6 ]

* 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 [ 1004-40-6 ]
  • Downstream synthetic route of [ 1004-40-6 ]

[ 1004-40-6 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 1004-40-6 ]
  • [ 5305-59-9 ]
Reference: [1] Journal of Enzyme Inhibition and Medicinal Chemistry, 2018, vol. 33, # 1, p. 1 - 8
  • 2
  • [ 1004-40-6 ]
  • [ 873-83-6 ]
Reference: [1] Chemical and pharmaceutical bulletin, 1981, vol. 29, # 10, p. 3075 - 3077
  • 3
  • [ 17356-08-0 ]
  • [ 105-56-6 ]
  • [ 1004-40-6 ]
YieldReaction ConditionsOperation in experiment
91.7% With sodium methylate In ethanol for 4.5 h; Reflux At room temperature, 101.5 g (1.88 mol) of sodium methoxide was weighed into a 3 L reaction flask of 670 g of ethanol,And the mixture was dissolved by adding 67.3 g (0.88 mol) of thiourea. Heated to 55 ° C,100 g (0.884 mol) of ethyl cyanoacetate was added to the reaction flask and heated to reflux, 4.5 h after refluxing,TLC reaction is completed, down to 15 , filtration, filter cake with ethanol 170g once,Remove the filter cake, add to the 3L reaction flask, add water, add 1.3kg stirring to dissolve,20 below the addition of acetic acid, adjust the PH = 4, a large number of solid precipitation. Suction filter. The filter cake was dried overnight at 45 ° C,The product was 115.4 g, yield 91.7percent.
Reference: [1] Patent: CN106008633, 2016, A, . Location in patent: Paragraph 0065; 0066; 0067; 0068
[2] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 1996, vol. 35, # 7, p. 662 - 668
[3] Bioorganic and Medicinal Chemistry, 2009, vol. 17, # 13, p. 4612 - 4621
[4] Organic and Biomolecular Chemistry, 2018, vol. 16, # 18, p. 3389 - 3395
[5] Australian Journal of Chemistry, 2007, vol. 60, # 2, p. 120 - 123
[6] Justus Liebigs Annalen der Chemie, 1904, vol. 331, p. 80
[7] Proceedings - Indian Academy of Sciences, Section A, 1953, vol. 37, p. 652,656,658
[8] Nippon Shashin Gakkaishi, 1950, vol. 13, p. 103,107[9] Chem.Abstr., 1952, p. 3885
[10] Journal of the American Chemical Society, 1950, vol. 72, p. 2587,2593
[11] Yakugaku Zasshi, 1957, vol. 77, p. 686[12] Chem.Abstr., 1957, p. 16494
[13] Molecules, 2010, vol. 15, # 3, p. 1882 - 1890
[14] Journal of Chemical Research, 2016, vol. 40, # 1, p. 29 - 34
[15] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 7, p. 2210 - 2217
[16] Journal of Enzyme Inhibition and Medicinal Chemistry, 2018, vol. 33, # 1, p. 546 - 557
[17] European Journal of Medicinal Chemistry, 2018, vol. 152, p. 31 - 52
[18] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 7, p. 684
  • 4
  • [ 92289-61-7 ]
  • [ 1004-40-6 ]
Reference: [1] European Journal of Organic Chemistry, 2002, # 14, p. 2356 - 2362
  • 5
  • [ 17356-08-0 ]
  • [ 623-49-4 ]
  • [ 1004-40-6 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 1997, vol. 52, # 12, p. 1526 - 1532
  • 6
  • [ 51513-29-2 ]
  • [ 17356-08-0 ]
  • [ 1004-40-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 23, p. 7180 - 7184
  • 7
  • [ 1004-40-6 ]
  • [ 7664-93-9 ]
  • [ 504-17-6 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1905, vol. 340, p. 312
  • 8
  • [ 77-78-1 ]
  • [ 1004-40-6 ]
  • [ 1074-41-5 ]
Reference: [1] Organic and biomolecular chemistry, 2003, vol. 1, # 4, p. 664 - 675
  • 9
  • [ 1004-40-6 ]
  • [ 74-88-4 ]
  • [ 1074-41-5 ]
Reference: [1] Medicinal Chemistry Research, 2017, vol. 26, # 1, p. 120 - 130
[2] Journal of Heterocyclic Chemistry, 2017, vol. 54, # 2, p. 850 - 858
  • 10
  • [ 1004-40-6 ]
  • [ 77-78-1 ]
  • [ 3289-53-0 ]
  • [ 54030-56-7 ]
Reference: [1] Zeitschrift fur Naturforschung - Section B Journal of Chemical Sciences, 1997, vol. 52, # 12, p. 1526 - 1532
  • 11
  • [ 1004-40-6 ]
  • [ 1193-22-2 ]
YieldReaction ConditionsOperation in experiment
98.4% With ammonia; nickel; titanium(IV) oxide In water at 90℃; for 5 h; Step two, the above 2-mercapto-4-amino-6-hydroxypyridine was added to aqueous ammonia, 2-mercapto-4-amino-6-hydroxypyridine and the mass ratio of 1:15 ammonia, the ammonia concentration was 25 percent, and then adding the active nickel and titanium oxide, 2-mercapto-4-amino-6-hydroxypyridine, activated nickel, titanium dioxide molar ratio of these three is 1: 4: 1.5, was heated to 90 deg.] C, refluxed for 5 hours, then take advantage of The active nickel and titanium dioxide were removed by hot filtration, cooled to room temperature, and a solid precipitated. The solid was washed with 30 ml of water and dried at 40 ° C to give 4-amino-6-hydroxypyrimidine in a yield of 98.4percent
64.4% Reflux 4-Amino-6-hydroxy-2-sulfanylpyrimidine (20 g) in boiling ethanol (300 mL) was treated under stirring with Raney-Ni until the starting material disappeared. The supension was filtered while hot, the precipitate washed with hot ethanol(300 mL) and the filtrate evaporated to dryness. The residue afforded on crystallization from ethanol (ether added toturbidity) 4-amino-6-hydroxypyrimidine, m.p. 272°C. Yield, 10.0 g (64.4percent). For C4H5N3O (111.10) calculated 43.24percentC,4.54percentH, 37.82percentN; found 43.40percentC, 4.65percentH, 38.01percentN. Mass spectrum: 112 (MH+). 1H-NMR (CD3SOCD3): 4.97 s, 1H(H-5); 6.42 brs, 2H (NH2); 7.77 s, 1H (H-2); 11.41 brs, 1H (OH).
Reference: [1] Patent: CN105218554, 2016, A, . Location in patent: Paragraph 0023
[2] Journal of Medicinal Chemistry, 2002, vol. 45, # 9, p. 1918 - 1929
[3] Patent: EP1406911, 2016, B1, . Location in patent: Paragraph 00382; 00383
  • 12
  • [ 1004-40-6 ]
  • [ 1193-22-2 ]
Reference: [1] Patent: EP1420021, 2004, A1, . Location in patent: Page 23-24
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