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[ CAS No. 171887-03-9 ] {[proInfo.proName]}

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Chemical Structure| 171887-03-9
Chemical Structure| 171887-03-9
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Product Details of [ 171887-03-9 ]

CAS No. :171887-03-9 MDL No. :MFCD04112936
Formula : C5H4Cl2N4O Boiling Point : -
Linear Structure Formula :- InChI Key :XYWHZUCZNRMJGO-UHFFFAOYSA-N
M.W : 207.02 Pubchem ID :10198177
Synonyms :

Calculated chemistry of [ 171887-03-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 46.35
TPSA : 80.9 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) : -6.87 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.99
Log Po/w (XLOGP3) : 0.97
Log Po/w (WLOGP) : 0.75
Log Po/w (MLOGP) : 0.26
Log Po/w (SILICOS-IT) : 0.95
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.97
Solubility : 2.2 mg/ml ; 0.0107 mol/l
Class : Very soluble
Log S (Ali) : -2.26
Solubility : 1.15 mg/ml ; 0.00554 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.53
Solubility : 0.608 mg/ml ; 0.00294 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 171887-03-9 ]

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 [ 171887-03-9 ]

* 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 [ 171887-03-9 ]
  • Downstream synthetic route of [ 171887-03-9 ]

[ 171887-03-9 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 171887-03-9 ]
  • [ 55583-59-0 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2000, vol. 19, # 1-2, p. 297 - 327
[2] Patent: US5917041, 1999, A,
  • 2
  • [ 64-18-6 ]
  • [ 55583-59-0 ]
  • [ 171887-03-9 ]
YieldReaction ConditionsOperation in experiment
90%
Stage #1: at 50 - 55℃; for 3 h;
Stage #2: at 50℃; under reduced pressure
2,5-Diamino-4,6-dichlorpyrimidin (0,01 mol; 2,0 g) und Wasser (0,25 mol; 4,55 ml) wurden bei Raumtemperatur geruehrt. Dann wurde 98percentige Ameisensaeure (0,4 mol; 18,27 g; 14,97 ml) zur Reaktion hinzugegeben. Anschliessend wurde die Reaktion auf 50 - 55 °C erwaermt und 3 h bei dieser Temperatur gehalten. Dann wurde Toluol (0,38 mol; 34,6 g; 40 ml) fuer die azeotrope Destillation unter hohem Vakuum bei 50 °C hinzugegeben (Toluol wurde, um eine gute Destillation zu gewaehrleisten, 2mal hinzugegeben, also insgesamt 80 ml). Anschliessend wurde das Produkt filtriert, mit Wasser gewaschen und dann unter Vakuum bei 60 °C getrocknet. Es wurden 0,01 mol (2,0 g) des obengenannten Produktes, entsprechend einer Ausbeute von ca. 90percent, erhalten.
Reference: [1] Patent: EP1188750, 2002, A1, . Location in patent: Page 5
  • 3
  • [ 68-12-2 ]
  • [ 171887-03-9 ]
YieldReaction ConditionsOperation in experiment
82.6% at 80℃; for 2.5 h; 2,5-diamino-4,6-dihydroxypyrimidine hydrochloride (178.6 g, 1 mol), phosphorus oxychloride (153.3 g, 1 mol) and thionyl chloride (475.9 g, 4 mol) N, N-Dimethylformamide (204.7 g, 2.8 mol) was added slowly and the temperature was raised to 80 ° C. for 2.5 hours. After completion of the reaction, the reaction solution was slowly added to a prepared buffered saline solution (2000 mL of water and 50 g of ammonium phosphate ), The reaction solution was adjusted to pH = 1.0 with ammonia, warmed to 50 , incubated for 3 hours, and then adjusted to pH = 4.5 with ammonia, heated to 85 ° C for 8 hours, cooled and filtered to give the product 2-amino- -Dichloro-5-carboxamidopyrimidine 171g, yield 82.6percent, HPLC purity 99.5percent
Reference: [1] Patent: CN105949133, 2016, A, . Location in patent: Paragraph 0038; 0040-0042
  • 4
  • [ 56830-58-1 ]
  • [ 171887-03-9 ]
Reference: [1] Patent: US2007/265287, 2007, A1,
[2] Patent: US2007/265287, 2007, A1,
  • 5
  • [ 55583-59-0 ]
  • [ 171887-03-9 ]
Reference: [1] Patent: US6271376, 2001, B1,
  • 6
  • [ 56830-58-1 ]
  • [ 171887-03-9 ]
Reference: [1] Patent: US2007/265287, 2007, A1,
  • 7
  • [ 171887-02-8 ]
  • [ 171887-03-9 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2000, vol. 19, # 1-2, p. 297 - 327
  • 8
  • [ 56830-58-1 ]
  • [ 68-12-2 ]
  • [ 171887-03-9 ]
Reference: [1] Patent: WO2005/68438, 2005, A1, . Location in patent: Page/Page column 8-9
  • 9
  • [ 171887-01-7 ]
  • [ 171887-03-9 ]
Reference: [1] Patent: WO2005/68438, 2005, A1, . Location in patent: Page/Page column 10
  • 10
  • [ 171887-03-9 ]
  • [ 172015-79-1 ]
Reference: [1] Nucleosides, Nucleotides and Nucleic Acids, 2000, vol. 19, # 1-2, p. 297 - 327
[2] Patent: CN107641122, 2018, A,
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