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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 : -
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: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 [ 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   1~12

  • 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 ]
  • 5
  • [ 1194-21-4 ]
  • [ 74-89-5 ]
  • [ 54004-20-5 ]
YieldReaction ConditionsOperation in experiment
72% In water; at 120 - 130℃; for 8h; Preparation of Intermediate N-lTo a solution of Intermediate M (5g, 34.48 mmol) was added 40percent aqueous methyl amine solution (50 mL), and the resulting mixture was heated in a steel bomb at 120-130 °C (bath temperature) for 8 hours. The reaction mixture was cooled to room temperature and then concentrated to obtain a crude residue that was washed with EtOH several times to obtain pure Intermediate N-l (3.5g, 72percent). Rf = 0.6 (20percent MeOH/CHCl3/0.2 mL of aqueous NH3). 1H-NMR (400MHz, DMSO-d6) delta 9.66 (br. s, exchanged with D20, 1H), 6.25 (br. s, exchanged with D20, 1H), 6.10 (br. s, exchanged with D20, 2H), 4.36 (s, exchanged with D20, 1H), 2.61(s, 3H). Mass (APCI positive mode, m/z): 141.0 (M++l).
  • 6
  • [ 1194-21-4 ]
  • [ 89033-32-9 ]
  • 8
  • [ 5734-64-5 ]
  • [ 1194-21-4 ]
  • 9
  • [ 110-91-8 ]
  • [ 1194-21-4 ]
  • [ 37409-97-5 ]
  • 10
  • [ 107-10-8 ]
  • [ 1194-21-4 ]
  • [ 90000-49-0 ]
YieldReaction ConditionsOperation in experiment
In water; at 120 - 130℃; for 8h; Synthesis of Compound (50)To a solution of Intermediate M (5g, 34.48 mmol) was added n-propylamine (50 mL) and H20 (20 mL), and the resulting mixture was heated in a steel bomb at 120-130 °C (bath temperature) for 8 hours. The reaction mixture was cooled to room temperature and concentrated to obtain a crude residue. This residue was washed with EtOH several times to obtain pure Compound (50) as a yellow solid. Rf = 0.5(20percent MeOH/CHC /0.2 mL of aqueous NH3). - MR (400MHz, DMSO-<3/4) delta 9.62 (s, exchanged with D20, 1H), 6.35 (s, exchanged with D20, 1H), 6.10 (s, exchanged with D20, 1H), 4.49 (s, 1H), 3.34 (br. s, 2H), 1.70-1.60 (m, 2H), 0.85 (t, J = 7.6 Hz, 2H). Mass (m/z): 168.8 (M++l). HPLC: (Column: Acquity; UPLC BEH; C-8 (100 chi 2.1 mm) 1.7 mu, A: 0.05M Ammonium bicarbonate (Aqueous), B: Acetonitrile, T/percentB: 0/20, 4/80, 6/80, 6.1/20, Flow rate: 0.3 mL/min, Diluent: A:B (7:3)), Rt=1.194 min, 98.07 (215 nra), 98.51 (254 nra), 96.45 (Max plot).
  • 11
  • [ 1194-21-4 ]
  • [ 111-86-4 ]
  • 2-Amino-6-octylamino-3H-pyrimidin-4-one [ No CAS ]
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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
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