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[ CAS No. 17119-73-2 ] {[proInfo.proName]}

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Chemical Structure| 17119-73-2
Chemical Structure| 17119-73-2
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Product Details of [ 17119-73-2 ]

CAS No. :17119-73-2 MDL No. :MFCD00023233
Formula : C6H7ClN2S Boiling Point : -
Linear Structure Formula :- InChI Key :ALMBOXQFPLQVLF-UHFFFAOYSA-N
M.W : 174.65 Pubchem ID :241163
Synonyms :

Calculated chemistry of [ 17119-73-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.73
TPSA : 51.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.65 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.21
Log Po/w (XLOGP3) : 2.41
Log Po/w (WLOGP) : 2.16
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 2.51
Consensus Log Po/w : 2.09

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.82
Solubility : 0.265 mg/ml ; 0.00152 mol/l
Class : Soluble
Log S (Ali) : -3.12
Solubility : 0.131 mg/ml ; 0.00075 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.15
Solubility : 0.124 mg/ml ; 0.000708 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 17119-73-2 ]

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 [ 17119-73-2 ]

* 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 [ 17119-73-2 ]
  • Downstream synthetic route of [ 17119-73-2 ]

[ 17119-73-2 ] Synthesis Path-Upstream   1~12

  • 1
  • [ 6328-58-1 ]
  • [ 17119-73-2 ]
YieldReaction ConditionsOperation in experiment
80% With trichlorophosphate In water A.
Preparation of (16) where R1 is Methyl and R2 is Hydrogen
4-Hydroxy-6-methyl-2-(methylthio)pyrimidine (9.20 g, 59 mmol) and phosphorous oxychloride (60 mL) were combined and refluxed for 3 hours.
The reaction mixture was cooled to room temperature and poured onto crushed ice.
The resultant aqueous mixture was extracted with ethyl acetate; and the organic layer washed with saturated aqueous sodium bicarbonate followed by a water wash, dried over magnesium sulfate, and dried in vacuo to give 4-chloro-6-methyl-2-(methylthio)pyrimidine (8.27 g, 80percent), m.p. 37°-38° C.
80% With trichlorophosphate In water A.
Preparation of (16) where R1 is Methyl and R2 is Hydrogen
4-Hydroxy-6-methyl-2-(methylthio)pyrimidine (9.20 g, 59 mmol) and phosphorous oxychloride (60 mL) were combined and refluxed for 3 hours.
The reaction mixture was cooled to room temperature and poured onto crushed ice.
The resultant aqueous mixture was extracted with ethyl acetate; and the organic layer washed with saturated aqueous sodium bicarbonate followed by a water wash, dried over magnesium sulfate, and dried in vacuo to give 4-chloro-6-methyl-2-(methylthio)pyrimidine (8.27 g, 80percent), m.p. 37-38° C.
80% for 3 h; Heating / reflux PREPARATION 5; Preparation of Compounds of Formula (16); A. Preparation of (16) where R1 is Methyl and R2 is Hydrogen; 4-Hydroxy-6-methyl-2-(methylthio)pyrimidine (9.20 g, 59 mmol) and phosphorous oxychloride (60 ml) were combined and refluxed for 3 hours. The reaction mixture was cooled to room temperature and poured onto crushed ice. The resultant aqueous mixture was extracted with ethyl acetate; and the organic layer washed with saturated aqueous sodium bicarbonate followed by a water wash, dried over magnesium sulfate, and dried in vacuo to give 4-chloro-6-methyl-2-(methylthio)pyrimidine (8.27 g, 80percent), m.p. 37-38°C.
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 6, p. 1146 - 1157
[2] Patent: US5863924, 1999, A,
[3] Patent: US5958934, 1999, A,
[4] Patent: US5952331, 1999, A,
[5] Patent: EP901474, 2006, B1, . Location in patent: Page/Page column 26
[6] Patent: US5250548, 1993, A,
  • 2
  • [ 49844-90-8 ]
  • [ 17119-73-2 ]
Reference: [1] Patent: EP1754706, 2007, A1, . Location in patent: Page/Page column 34
  • 3
  • [ 49844-90-8 ]
  • [ 917-54-4 ]
  • [ 17119-73-2 ]
Reference: [1] Patent: EP1790650, 2007, A1, . Location in patent: Page/Page column 56
  • 4
  • [ 6299-25-8 ]
  • [ 676-58-4 ]
  • [ 17119-73-2 ]
Reference: [1] Patent: US2011/201496, 2011, A1, . Location in patent: Page/Page column 36-37
  • 5
  • [ 6299-25-8 ]
  • [ 75-16-1 ]
  • [ 17119-73-2 ]
Reference: [1] Patent: US2003/229092, 2003, A1, . Location in patent: Page 22; 23
  • 6
  • [ 6328-58-1 ]
  • [ 17119-73-2 ]
Reference: [1] Russian Journal of General Chemistry, 2011, vol. 81, # 2, p. 392 - 396
[2] Patent: WO2007/44698, 2007, A1, . Location in patent: Page/Page column 62
[3] Bioorganic and Medicinal Chemistry Letters, 2010, vol. 20, # 22, p. 6439 - 6442
[4] Patent: WO2008/124161, 2008, A1, . Location in patent: Page/Page column 259
[5] Patent: WO2008/127678, 2008, A1, . Location in patent: Page/Page column 70; 78-79
  • 7
  • [ 56-04-2 ]
  • [ 17119-73-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 6, p. 1146 - 1157
[2] Patent: US5250548, 1993, A,
  • 8
  • [ 17119-73-2 ]
  • [ 24888-93-5 ]
Reference: [1] Journal of the Chemical Society, 1947, p. 41,45
  • 9
  • [ 17119-73-2 ]
  • [ 124-41-4 ]
  • [ 55749-33-2 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 1830,1832
[2] Bulletin des Societes Chimiques Belges, 1959, vol. 68, p. 30,55
[3] Chemical and Pharmaceutical Bulletin, 1958, vol. 6, p. 476,478
  • 10
  • [ 67-56-1 ]
  • [ 17119-73-2 ]
  • [ 55749-33-2 ]
Reference: [1] Yakugaku Zasshi, 1951, vol. 71, p. 933[2] Chem.Abstr., 1952, p. 4548
  • 11
  • [ 17119-73-2 ]
  • [ 55329-22-1 ]
Reference: [1] Journal of Medicinal Chemistry, 2007, vol. 50, # 6, p. 1146 - 1157
[2] Patent: US5599770, 1997, A,
[3] Patent: US5723412, 1998, A,
[4] Patent: US4113860, 1978, A,
  • 12
  • [ 17119-73-2 ]
  • [ 934493-76-2 ]
Reference: [1] Patent: WO2008/124161, 2008, A1,
[2] Patent: WO2008/127678, 2008, A1,
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