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[ CAS No. 1005-38-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1005-38-5
Chemical Structure| 1005-38-5
Structure of 1005-38-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1005-38-5 ]

CAS No. :1005-38-5 MDL No. :MFCD00006088
Formula : C5H6ClN3S Boiling Point : -
Linear Structure Formula :- InChI Key :ISUXMAHVLFRZQU-UHFFFAOYSA-N
M.W : 175.64 Pubchem ID :70496
Synonyms :

Calculated chemistry of [ 1005-38-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.17
TPSA : 77.1 ?2

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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : 1.66
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.19
Log Po/w (SILICOS-IT) : 1.42
Consensus Log Po/w : 1.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.35
Solubility : 0.78 mg/ml ; 0.00444 mol/l
Class : Soluble
Log S (Ali) : -2.89
Solubility : 0.225 mg/ml ; 0.00128 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.693 mg/ml ; 0.00394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 1005-38-5 ]

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

Application In Synthesis of [ 1005-38-5 ]

* 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.

  • Downstream synthetic route of [ 1005-38-5 ]

[ 1005-38-5 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 6299-25-8 ]
  • [ 1005-38-5 ]
YieldReaction ConditionsOperation in experiment
97.77% With ammonia; In tetrahydrofuran; at 50 - 60℃; under 5149.01 - 5884.58 Torr;Autoclave; [00230] Reagents[00231] Experimental procedure:.bul. ; Take ammonia in THF into a 2 L autoclave and add 4, 6-dichloro-2-(Methylthio) pyrimidine slowly..bul. Heat the reaction mixture to 50-60 ° C and maintain the reaction at 50-60 °C for 3-4 hours (Inbuilt pressure 7- 8 Kg/cm )..bul. Check the progress of the reaction by TLC. Upon completion, the reaction was brought to 25-35 ° C..bul. Concentrate the reaction mixture under vacuum..bul. Charge Hexane and stir for 30-45 minutes at 25-35 ° C..bul. Filter the solid and wash the solid with Hexane..bul. Wash the solid with water (2X400 mL)..bul. Dry the solid at 25-35 °C till M.C reaches to less than 2percent.Yield 352.0 gpercent of Yield: 97.77percent.Purity by HPLC: 99.07percent.Other suitable conditions such as ammonia in MeOH or dioxane could be used accordingly when different analogs are used. Example 1- 2. Preparation of 4-Amino-6-chloro-2- meth lthio)pyrimidine, 6.1
66% With ammonia; In water; butan-1-ol; at 20 - 80℃; under 2172.08 Torr; for 0.5h; 4,6-Dichloro-2-(methylthio)pyrimidine (10 g, 51 mmol) was dissolved in a mixtureButanol/NH4OH (100 ml/50 ml). It was stirred for V2 h in a sealed tube (internal pressure 42 PSI) heated to 8O0C. After cooling to RT, the organic layer was separated, dried over MgSO4 and concentrated. 6.0 g (66percent) of the desired intermediate was obtained as a colourless solid; mlz (ES+) 175, 177 (MH+).
With ammonia; In water; isopropyl alcohol; at 100℃; for 15h; Ammonium hydroxide (50 mL) was added to a solution of 4,6-dicloro-2-methylsulfanyl-pyrimidine (1.9 g, 9.7 mmol) in isopropanol (20 mL) in a sealed tube and the resulting mixture was heated to 100° C. for 15 h. The mixture was brought to RT, poured into water and extracted with ethyl acetate. The organic extracts were combined, washed with brine, dried and concentrated under vacuum to provide a white solid. MS m/z 176 (MH)+.
With ammonium hydroxide; In ethanol; water; Petroleum ether; Part C--4-Amino- 6-chloro-2-(methylthio)pyrimidine A reaction mixture consisting of 124.7 g. (0.64 mole) 4,6-dichloro-2-(methylthio)pyrimidine (prepared as in Part B, above), 500 ml. ethanol, and 250 ml. of substantially saturated aqueous ammonia was heated, with stirring, at 100° C. in an autoclave for 6 hrs. After cooling the reaction mixture, water was added, and a precipitate formed. The precipitate was collected on a filter, and recrystallized from a mixture of ether and petroleum ether to give 40 g. of the desired 4-amino-6-chloro-2-(methylthio)pyrimidine having a melting point at 130° to 131° C.

  • 2
  • [ 1074-41-5 ]
  • [ 1005-38-5 ]
  • 3
  • [ 110-89-4 ]
  • [ 1005-38-5 ]
  • [ 96225-84-2 ]
  • 4
  • [ 1005-38-5 ]
  • [ 124-40-3 ]
  • [ 52222-40-9 ]
YieldReaction ConditionsOperation in experiment
73% In methanol; at 80℃; for 18h; 6-chloro-2-(methylthio)pyrimidin-4-amine (3.98g, 22.7mmol) is added to a solution of dimethylamine (2.0M in methanol, 2OmL). The mixture is heated to 8O0C for 18h. The reaction is allowed to cool, the precipitate is collected, washed with ethanol, (3.1g, 73percent)
  • 6
  • [ 1005-38-5 ]
  • [ 62-53-3 ]
  • 2-methylsulfanyl-<i>N</i>4-phenyl-pyrimidine-4,6-diyldiamine [ No CAS ]
  • 7
  • [ 1005-38-5 ]
  • [ 62-53-3 ]
  • <i>N</i>2,<i>N</i>4-diphenyl-pyrimidine-2,4,6-triyltriamine [ No CAS ]
  • 9
  • [ 1005-38-5 ]
  • [ 100-61-8 ]
  • [ 108481-08-9 ]
  • 10
  • [ 1005-38-5 ]
  • [ 3289-35-8 ]
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