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[ CAS No. 50270-27-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 50270-27-4
Chemical Structure| 50270-27-4
Structure of 50270-27-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 50270-27-4 ]

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Product Details of [ 50270-27-4 ]

CAS No. :50270-27-4 MDL No. :MFCD02257700
Formula : C5HCl3N2O Boiling Point : -
Linear Structure Formula :- InChI Key :KVJIRFGNHAAUNQ-UHFFFAOYSA-N
M.W : 211.43 Pubchem ID :10932746
Synonyms :

Calculated chemistry of [ 50270-27-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.45
TPSA : 42.85 ?2

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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.34
Log Po/w (XLOGP3) : 2.55
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 3.05
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.17 mg/ml ; 0.000803 mol/l
Class : Soluble
Log S (Ali) : -3.1
Solubility : 0.169 mg/ml ; 0.000799 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.46
Solubility : 0.074 mg/ml ; 0.00035 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 50270-27-4 ]

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 [ 50270-27-4 ]

* 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 [ 50270-27-4 ]

[ 50270-27-4 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 280-13-7 ]
  • [ 1144080-29-4 ]
  • [ 50270-27-4 ]
  • [ 1144080-35-2 ]
  • 2
  • [ 13108-19-5 ]
  • [ 50270-27-4 ]
  • 4-chloro-2,6-bis(9-carboxynonylamino)pyrimidine-5-carbaldehyde [ No CAS ]
  • 3
  • [ 50270-27-4 ]
  • [ 3029-64-9 ]
YieldReaction ConditionsOperation in experiment
92% Step 2. 2,4,6-trichloropyrimidin-5-formonitrile 2,4,6-trichloropyrimidin-5-carboxaldehyde (10 g, 47.4 mmol), hydroxylamine hydrochloride (3.3 g, 47.5 mmol), glacial acetic acid (100 mL), and H2O (5 mL) were added to a 150-mL round-bottom flask, and heated to 60 C. to react for 1 hour. After the completion of the reaction, the reaction solution was poured into crushed ice, and was extracted with CH2Cl2. The resultant organic phases were combined, washed with a saturated NaCl solution, dried with anhydrous Na2SO4, and then filtered and concentrated. The obtained substance was dissolved in SOCl2 (60 mL), reacted at room temperature for 10 minutes, and then heated for a reflux reaction for 2 hours. After the completion of the reaction, the resultant mixture was subjected to reduced pressure distillation to remove SOCl2 to give a residue, which was then dissolved in EtOAc and washed with H2O. The resultant organic phase was dried with anhydrous Na2SO4, filtered, and concentrated to obtain an oily substance of 9 g. The yield was 92%.
  • 4
  • [ 940875-99-0 ]
  • [ 50270-27-4 ]
  • ethyl 3-(4,6-dichloro-1H-pyrazolo[3,4-d]pyrimidin-1-yl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With triethylamine; In tetrahydrofuran; water; at -78 - -10℃; for 2.5h;Inert atmosphere; To a solution of 2,4,6-trichloropyrimidine-5-carbaldehyde (3.9 g, 18.5 mmol) in tetrahydrofuran (100 mL) was added dropwise a solution of ethyl 3-hydrazinobenzoate hydrochloride (4.0 g, 18.5 mmol) in tetrahydrofuran/ water (50 mL, v: v = 9: 1) at -78 C under nitrogen atmosphere. Then triethylamine (7.7 mL, 55.4 mmol) was added dropwise and the mixture was stirred at -78 C for 30 minutes under nitrogen atmosphere. Then the mixture was warmed to -10 C and stirred for further 2 h. Upon completion of the reaction, the solvent was removed in vacuo. The residue was purified with silica gel column chromatography (ethyl acetate: petroleum ether = 1: 10) to give 1.01 g of the product (batch contained impurities) as a light yellow solid. MS (ESIpos): m/z = 337 (M+H)+
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