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[ CAS No. 1672-50-0 ] {[proInfo.proName]}

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Chemical Structure| 1672-50-0
Chemical Structure| 1672-50-0
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Product Details of [ 1672-50-0 ]

CAS No. :1672-50-0 MDL No. :MFCD00006114
Formula : C4H6N4O Boiling Point : -
Linear Structure Formula :- InChI Key :PWRHKLKFADDKHS-UHFFFAOYSA-N
M.W :126.12 Pubchem ID :135436550
Synonyms :

Calculated chemistry of [ 1672-50-0 ]

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 : 33.67
TPSA : 97.79 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) : -8.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : -0.2
Log Po/w (XLOGP3) : -1.65
Log Po/w (WLOGP) : -1.05
Log Po/w (MLOGP) : -1.41
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : -0.91

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.08
Solubility : 106.0 mg/ml ; 0.84 mol/l
Class : Very soluble
Log S (Ali) : 0.11
Solubility : 162.0 mg/ml ; 1.28 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.8
Solubility : 20.0 mg/ml ; 0.158 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.81

Safety of [ 1672-50-0 ]

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 [ 1672-50-0 ]

* 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 [ 1672-50-0 ]
  • Downstream synthetic route of [ 1672-50-0 ]

[ 1672-50-0 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1672-50-0 ]
  • [ 4316-98-7 ]
YieldReaction ConditionsOperation in experiment
15% for 4 h; Heating / reflux 4, [5-DIAMINO-6-HYDROXYPYRIMIDINE] [(1] g) and dimethylaniline [(1] mL) in POC13 (10 [ML)] were heated at reflux under an inert atmosphere for 4 hours. The reaction mixture was concentrated in vacuo, carefully diluted with ice-water and then neutralised with NaHCO3. The product was extracted with EtOAc (4 x 30 mL) and then the organics were dried [(MGS04),] filtered and concentrated in vacuo. The crude product was triturated with DCM to afford the product as a pale grey solid [(168MG, 15percent)] ; [APOS;H] NMR [(CDC13)] 8 4.95 (br s, 2H), [6. 73] (s, 2H), 7.65 (s, 1H); m/e (MH+MeCN) [+ 186.]
Reference: [1] Patent: WO2004/13141, 2004, A1, . Location in patent: Page 134
  • 2
  • [ 1672-50-0 ]
  • [ 700-47-0 ]
Reference: [1] Chemistry of Heterocyclic Compounds (New York, NY, United States), 1987, vol. 23, # 2, p. 238 - 239[2] Khimiya Geterotsiklicheskikh Soedinenii, 1987, vol. 23, # 2, p. 280 - 281
  • 3
  • [ 131543-46-9 ]
  • [ 1672-50-0 ]
  • [ 700-47-0 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 474,478[2] Journal of the Chemical Society, 1952, p. 4219,4224
  • 4
  • [ 102783-18-6 ]
  • [ 1672-50-0 ]
Reference: [1] Patent: WO2007/71966, 2007, A1, . Location in patent: Page/Page column 50; 55
  • 5
  • [ 1672-50-0 ]
  • [ 431-67-4 ]
  • [ 69816-38-2 ]
YieldReaction ConditionsOperation in experiment
15%
Stage #1: at 0 - 20℃;
Stage #2: at 135℃; for 8 h;
Step A: 5-(Trifluoromethyl)pyrazin-2-amine To an ice bath-cooled solution of 5,6-diaminopyrimidin-4-ol (18 g, 143 mmol) in 3M sodium hydroxide (180 mL, 540 mmol), was added 3,3-dibromo-1,1,1-trifluoropropan-2-one (25.2 g, 93 mmol). The reaction was stirred for 3 days at ambient temperature. The solids were filtered, dissolved in 60percent sulfuric acid (140 mL), and stirred at 135° C. for 8 h. The reaction was cooled, poured over ice and allowed to sit for 16 hours. The solution was neutralized to pH 8 with conc. ammonium hydroxide and extracted with ethyl acetate (5.x.100 mL), dried over sodium sulfate, filtered and concentrated. The solid residue was recrystallized from benzene/hexane to afford 5-(trifluoromethyl)pyrazin-2-amine (2.28 g, 14 mmol, 15percent yield). 1H NMR (400 MHz, CDCl3) δ ppm 8.32 (1H, s), 7.99 (1H, d, J=1.26 Hz), 5.02 (2H, br. s.). MS (LC/MS) R.T.=1.56; [M+H]+=164.03.
15%
Stage #1: at 20℃; for 72 h;
Stage #2: With sulfuric acid In water at 135℃; for 8 h;
Stage #3: With ammonium hydroxide In water
Step A: 5-(trifluoromethyl)pyrazin-2-amine
To an ice bath-cooled solution of 5,6-diaminopyrimidin-4-ol (18 g, 143 mmol) in 3M sodium hydroxide (180 mL, 540 mmol), was added 3,3-dibromo-l, l,l- trifluoropropan-2-one (25.2 g, 93 mmol). The reaction was stirred for 3 days at ambient temperature. The solids were filtered, dissolved in 60percent sulfuric acid (140 mL), and stirred at 135 °C for 8 h. The reaction was cooled, poured over ice and allowed to sit for 16 hours. The solution was neutralized to pH 8 with cone, ammonium hydroxide and extracted with ethyl acetate (5 X 100 mL), dried over sodium sulfate, filtered and concentrated. The solid residue was recrystallized from benzene/hexane to afford 5-(trifluoromethyl)pyrazin-2-amine (2.28 g, 14 mmol, 15 percent yield). 3/4 NMR (400 MHz, CDCl3) δ ppm 8.32 (1 H, s), 7.99 (1 H, d, J=1.26 Hz), 5.02 (2 H, br. s.). MS (LC/MS) R.T. = 1.56; [M+H]+ = 164.03.
Reference: [1] Patent: US2009/270405, 2009, A1, . Location in patent: Page/Page column 82
[2] Patent: WO2011/53292, 2011, A1, . Location in patent: Page/Page column 132
  • 6
  • [ 67-56-1 ]
  • [ 1672-50-0 ]
  • [ 63875-18-3 ]
Reference: [1] Journal of Medicinal Chemistry, 1979, vol. 22, p. 944 - 948
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