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[ CAS No. 21585-16-0 ] {[proInfo.proName]}

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Chemical Structure| 21585-16-0
Chemical Structure| 21585-16-0
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Product Details of [ 21585-16-0 ]

CAS No. :21585-16-0 MDL No. :MFCD01316114
Formula : C7H10N2O2S Boiling Point : -
Linear Structure Formula :- InChI Key :ADOJVBUVXRZBHE-UHFFFAOYSA-N
M.W : 186.23 Pubchem ID :1511006
Synonyms :

Calculated chemistry of [ 21585-16-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 3.0
Molar Refractivity : 48.15
TPSA : 100.97 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) : -7.73 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : -0.41
Log Po/w (WLOGP) : 0.28
Log Po/w (MLOGP) : -0.47
Log Po/w (SILICOS-IT) : 3.22
Consensus Log Po/w : 0.76

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.97
Solubility : 19.8 mg/ml ; 0.106 mol/l
Class : Very soluble
Log S (Ali) : -1.25
Solubility : 10.6 mg/ml ; 0.0567 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.29
Solubility : 0.949 mg/ml ; 0.00509 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.18

Safety of [ 21585-16-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 21585-16-0 ]

* 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.

  • Downstream synthetic route of [ 21585-16-0 ]

[ 21585-16-0 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 517-23-7 ]
  • [ 17356-08-0 ]
  • [ 21585-16-0 ]
YieldReaction ConditionsOperation in experiment
56% To a solution of sodium (55.6 g, 2.4 mol) in ethanol (1000 ml) was added slowly 2-acetylbutyrolactone 155 g, 1.2 mol) after which thiourea (128 g, 1.65 mol) was added in small portions. The mixture was heated under reflux for 16 h, then concentrated, water (800 ml) was added and acidified slowly with concentrated hydrochloric acid (200 ml). The precipitate was collected and washed with water, isopropyl alcohol and petroleum ether. Yield 125 g (56%) of a white solid.
  • 2
  • [ 21585-16-0 ]
  • [ 74-88-4 ]
  • [ 98489-83-9 ]
YieldReaction ConditionsOperation in experiment
64% With sodium hydride; In N,N-dimethyl-formamide; at 30.0℃; for 2.0h; To a suspension of <strong>[21585-16-0]2-thio-5-(2-hydroxyethyl)-6-methyluracil</strong> (50 g, 0.26 mol) in DMF (320 ml) was added slowly one equivalent of sodium hydride. Next was added slowly one equivalent of methyl iodide (16.6 ml). The mixture was stirred for two hours at 30 C., after which water (800 ml) was added. The precipitate was collected and washed with water, isopropyl alcohol and petroleum ether. Yield 34.4 g (64%).
  • 6
  • [ 21585-16-0 ]
  • [ 108-24-7 ]
  • [ 78831-55-7 ]
  • 7
  • [ 21585-16-0 ]
  • [ 75-03-6 ]
  • 2-<5-(3,4-dihydro-2-ethylthio-6-methyl-4-oxopyrimidinyl)>ethanol [ No CAS ]
  • 10
  • [ 21585-16-0 ]
  • 5-(2-chloroethyl)-6-methyl-2-thiouracil [ No CAS ]
  • 5-(2-chloroethyl)-6-methylpyrimidine-2,4-dione [ No CAS ]
  • 11
  • [ 21585-16-0 ]
  • [ 178268-53-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 90 percent / CH3ONa / methanol / 1 h / Heating 2: 77 percent / POCl3 / 2 h / Heating
  • 12
  • [ 21585-16-0 ]
  • [ 78831-57-9 ]
  • 13
  • [ 21585-16-0 ]
  • [ 78831-52-4 ]
  • 14
  • [ 21585-16-0 ]
  • bis<2-<5-(1,2,3,4-tetrahydro-6-methyl-2,4-dioxopyrimidinyl)>ethyl>-disulfide [ No CAS ]
  • 15
  • [ 21585-16-0 ]
  • [ 78831-59-1 ]
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