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[ CAS No. 118-70-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 118-70-7
Chemical Structure| 118-70-7
Chemical Structure| 118-70-7
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Product Details of [ 118-70-7 ]

CAS No. :118-70-7 MDL No. :MFCD00023271
Formula : C4H7N5 Boiling Point : -
Linear Structure Formula :- InChI Key :MPNBXFXEMHPGTK-UHFFFAOYSA-N
M.W :125.13 Pubchem ID :67049
Synonyms :

Calculated chemistry of [ 118-70-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 35.25
TPSA : 103.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.13
Log Po/w (XLOGP3) : -1.17
Log Po/w (WLOGP) : -0.75
Log Po/w (MLOGP) : -1.46
Log Po/w (SILICOS-IT) : -1.08
Consensus Log Po/w : -0.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.37
Solubility : 53.1 mg/ml ; 0.425 mol/l
Class : Very soluble
Log S (Ali) : -0.52
Solubility : 38.0 mg/ml ; 0.304 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.53
Solubility : 36.7 mg/ml ; 0.293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.79

Safety of [ 118-70-7 ]

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

Application In Synthesis of [ 118-70-7 ]

* 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 [ 118-70-7 ]
  • Downstream synthetic route of [ 118-70-7 ]

[ 118-70-7 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 61908-15-4 ]
  • [ 118-70-7 ]
YieldReaction ConditionsOperation in experiment
95% With 5%-palladium/activated carbon; hydrogen In methanol at 20℃; for 8 h; Autoclave Step 4 get the damp4,6-diamino-5-nitrosopyrimidine was added to the column400 mL of methanol in an autoclave,4 g of 5percent palladium on charcoal,Stir under hydrogen at room temperature. After completion of the reaction, the filtrate was evaporated to remove the methanol. The resulting 4,5,6-triaminopyrimidine was used directly in the next step. The yield is at 95percent.
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2009, vol. 28, # 5-7, p. 550 - 585
[2] Patent: CN103709164, 2016, B, . Location in patent: Paragraph 0034; 0105; 0110-0111
[3] Journal of the Chemical Society, 1956, p. 4106,4111
  • 2
  • [ 5456-89-3 ]
  • [ 118-70-7 ]
YieldReaction ConditionsOperation in experiment
81.6% With hydrogen In water at 9℃; for 6 h; Inert atmosphere In a 2000 mL autoclave, 1200 mL of water was added to a total of 4,6-diamino-5-(p-tolylazo)pyrimidine (Formula 5b) and 25 g of Raney nickel. Sealing the reaction vessel, purged with nitrogen and then evacuated and pressurized with hydrogen, heated to 90 ° C, continuous hydrogen for 6 hours. The same pressure after cooling to 60 ° C, drain off the hydrogen, hot filter, the filtrate with 4 hours gradient cooling, cooling to 5 ~ 0 ° C crystallization, filtered, rinsed with cold water and dried to obtain 92 g of gray needle-like solid 4,5,6-triaminopyrimidine (Formula 6) in a yield of 82.9percent
Reference: [1] Patent: CN106749253, 2017, A, . Location in patent: Paragraph 0021; 0023
  • 3
  • [ 49721-45-1 ]
  • [ 118-70-7 ]
YieldReaction ConditionsOperation in experiment
99%
Stage #1: at 80℃;
Stage #2: at 0 - 5℃;
Step 1b. 6-Amino-7H-purine-8(9H)-thione (Compound 104); A mixture of 4,5,6-triaminopyfimidine sulfate (50.0 g, 223.0 mmol), NaOH (19.7 g, 493.0 mmol) and water (500 mL) was heated to 80° C. until all the solids dissolved. The solution was cooled to 05° C. and the pH was adjusted to 7.0 with 1N HCl, whereupon the free base crystallized as white needles (27.6 g, 99percent). A mixture of 4,5,6-triaminopyrimidine 103 (10.0 g, 80.0 mmol), thiourea (18.3 g, 240.0 mmol) in 1,2-dichlorobenzene (60 mL) was stirred for 14 hours at 160° C. Cooled to room temperature and the mixture solidified. Poured out the clear liquid, the solid was triturate and was diluted with brine. The mixture was stirred for 2 hours at room temperature and filtered to obtain crude product. The crude product was washed with brine and ether, dried to give title compound 104 as a light yellow solid (7.35 g, 54.9percent). 1H NMR (DMSO-d6) δ 6.77 (s, 2H), 8.08 (s, 1H), 12.06 (s, 1H), 13.05 (s, 1H).
3.69 g With sodium hydroxide In water at 80℃; Compound 5 (10.0 g, 72 mmol) was dissolved in water (110 mL) and treated with sodium dithionite (27.6 g, 158 mmol), which was added in portions at rt. The resulting yellow mixture was then treated with 50percent aq H2SO4 (141 g, 720 mmol) and heated to 80 °C for 5 min, and then cooled to 10 °C in an ice bath. The resulting precipitate was filtered off and washed with aq. ethanol and dried to afford a yellowish solid intermediate 4,5,6-triaminopyrimidine sulfate (8.81 g). A mixture of 4,5,6-triaminopyrimidine sulfate (8.81 g, 39.5 mmol), NaOH (3.48 g, 87 mmol) and water (80 mL) was heated to 80 °C until all the solid was dissolved. The solution was cooled to 0 °C and pH was adjusted to 7.0 with 1 N HCl, whereupon the free base precipitated as an off-white solid product 6 (3.69 g, 41percent from 5). Rf = 0.26 (1:5 MeOH/CH2Cl2), mp 288–290 °C. 1H NMR (DMSO-d6): δ 4.33 (br s, 2H, NH2), 6.45 (br s, 4H, 2 × NH2), 7.68 (s, 1H, Ar-H). MS (ESI): 126 ([M+H]+, 100percent).
Reference: [1] Patent: US2008/234297, 2008, A1, . Location in patent: Page/Page column 36
[2] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 5, p. 1371 - 1375
  • 4
  • [ 59150-27-5 ]
  • [ 118-70-7 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4609
  • 5
  • [ 2164-84-3 ]
  • [ 118-70-7 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 263,264
[2] Journal of the Chemical Society, 1956, p. 4106,4111
[3] Journal of the Chemical Society, 1956, p. 4106,4111
  • 6
  • [ 54288-02-7 ]
  • [ 118-70-7 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 386
[2] Journal of the Chemical Society, 1944, p. 315
[3] Journal of the American Chemical Society, 1949, vol. 71, p. 535
  • 7
  • [ 103261-00-3 ]
  • [ 118-70-7 ]
Reference: [1] Journal of the Chemical Society, 1943, p. 386
[2] Journal of the Chemical Society, 1944, p. 315
  • 8
  • [ 1073-99-0 ]
  • [ 2434-56-2 ]
  • [ 118-70-7 ]
Reference: [1] Patent: US5541175, 1996, A,
  • 9
  • [ 1073-99-0 ]
  • [ 118-70-7 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, # 2, p. 533 - 536
  • 10
  • [ 98022-70-9 ]
  • [ 118-70-7 ]
Reference: [1] Festschr.E.Barell <Basel 1946> S.428,433,
[2] Journal of the Chemical Society, 1956, p. 4106,4111
  • 11
  • [ 54554-78-8 ]
  • [ 118-70-7 ]
Reference: [1] Patent: CN106749043, 2017, A, . Location in patent: Paragraph 0029
  • 12
  • [ 29767-70-2 ]
  • [ 118-70-7 ]
  • [ 66224-66-6 ]
  • [ 22387-37-7 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 10, p. 707 - 712
  • 13
  • [ 1073-99-0 ]
  • [ 2434-56-2 ]
  • [ 118-70-7 ]
Reference: [1] Patent: US5541175, 1996, A,
  • 14
  • [ 29767-70-2 ]
  • [ 118-70-7 ]
  • [ 66224-66-6 ]
  • [ 22387-37-7 ]
Reference: [1] Acta Chemica Scandinavica, Series B: Organic Chemistry and Biochemistry, 1982, vol. 36, # 10, p. 707 - 712
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