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[ CAS No. 1194-21-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1194-21-4
Chemical Structure| 1194-21-4
Structure of 1194-21-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1194-21-4 ]

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Product Citations

Product Details of [ 1194-21-4 ]

CAS No. :1194-21-4 MDL No. :MFCD12028107
Formula : C4H4ClN3O Boiling Point : No data available
Linear Structure Formula :- InChI Key :VBWACOJLJYUFKJ-UHFFFAOYSA-N
M.W : 145.55 Pubchem ID :135403356
Synonyms :

Calculated chemistry of [ 1194-21-4 ]      Expand+

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 : 2.0
Molar Refractivity : 34.27
TPSA : 71.77 ?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) : -7.51 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.38
Log Po/w (XLOGP3) : -0.46
Log Po/w (WLOGP) : 0.01
Log Po/w (MLOGP) : -0.17
Log Po/w (SILICOS-IT) : 1.14
Consensus Log Po/w : 0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.95
Solubility : 16.5 mg/ml ; 0.113 mol/l
Class : Very soluble
Log S (Ali) : -0.58
Solubility : 38.2 mg/ml ; 0.262 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.79
Solubility : 2.34 mg/ml ; 0.0161 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 1194-21-4 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1194-21-4 ]

* 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 [ 1194-21-4 ]

[ 1194-21-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 56-05-3 ]
  • [ 1194-21-4 ]
YieldReaction ConditionsOperation in experiment
86% With sodium hydroxide; In water; for 5h;Reflux; To a solution of 4,6-dichloropyrimidin-2-amine (21.2 g, 129.27 mmol) in 200 mL of IN NaOH was added NaOH (4 g, 100.00 mmol) in several batches. The resulting solution was refluxed for 5 hours. The reaction mixture was cooled in a bath of H2O/ice. Adjustment of the pH to 5-6 was accomplished by the addition of CH3COOH. A filtration was performed and the filter cake was collected. The solid was washed with water and dried under an oven with reduced pressure. This resulted in 17 g (86percent) of 2-amino-6-chloropyrirnidin-4(3H)-one as a white solid.
With sodium hydroxide; water; for 5h;Heating / reflux; 2-Amino-4, 6-dichloropyrimidine (10.6 g) was suspended in 1N NAOH (100 mL) and heated to reflux. Additional NaOH(s) (1.0 g) was added after 2 h and 4 h. After 5H, the solution was cooled with an ice bath and neutralized with acetic acid. The white precipitate was filtered, washed with water, and dried on a high vacuum to yield 9.28 g of white solid.
  • 2
  • [ 1194-21-4 ]
  • [ 100-34-5 ]
  • 2-amino-6-chloro-pyrimidine-4,5-dione-5-phenylhydrazone [ No CAS ]
  • 3
  • [ 1194-21-4 ]
  • [ 75-04-7 ]
  • [ 164525-11-5 ]
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Technical Information

? Acyl Group Substitution ? Alkyl Halide Occurrence ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Chan-Lam Coupling Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Fischer Indole Synthesis ? General Reactivity ? Grignard Reaction ? Henry Nitroaldol Reaction ? Hiyama Cross-Coupling Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Kinetics of Alkyl Halides ? Kumada Cross-Coupling Reaction ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Mannich Reaction ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Aldehydes and Ketones ? Reactions of Alkyl Halides with Reducing Metals ? Reactions of Amines ? Reformatsky Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Specialized Acylation Reagents-Vilsmeier Reagent ? Stille Coupling ? Stobbe Condensation ? Substitution and Elimination Reactions of Alkyl Halides ? Suzuki Coupling ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
Historical Records

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