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[ CAS No. 5466-43-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5466-43-3
Chemical Structure| 5466-43-3
Structure of 5466-43-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 5466-43-3 ]

CAS No. :5466-43-3 MDL No. :MFCD09750204
Formula : C7H6Cl2N2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :GDHHAOFBLGZCMI-UHFFFAOYSA-N
M.W : 189.04 Pubchem ID :231331
Synonyms :

Calculated chemistry of [ 5466-43-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.68
TPSA : 25.78 ?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) : -5.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.26
Log Po/w (XLOGP3) : 2.81
Log Po/w (WLOGP) : 2.27
Log Po/w (MLOGP) : 1.81
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 2.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.19
Solubility : 0.123 mg/ml ; 0.000652 mol/l
Class : Soluble
Log S (Ali) : -3.01
Solubility : 0.185 mg/ml ; 0.000981 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.72
Solubility : 0.0364 mg/ml ; 0.000192 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.25

Safety of [ 5466-43-3 ]

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

Application In Synthesis of [ 5466-43-3 ]

* 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 [ 5466-43-3 ]

[ 5466-43-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 5466-43-3 ]
  • [ 56367-24-9 ]
  • [ 1616085-93-8 ]
YieldReaction ConditionsOperation in experiment
42% With N-ethyl-N,N-diisopropylamine; In isopropyl alcohol; at 100℃; for 16h; Synthesis of 2-chloro-N-(5-isopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine, Compound (iii) To a solution of 2,4-dichloro-6,7-dihydro-5H-cyclopenta[d]pyrimidine, Compound (i) (8 g, 42 mmol) in isopropanol (100 mL) was added N,N-diisopropylethyl amine (8.67 g, 67 mmol) followed by <strong>[56367-24-9]5-isopropyl-1H-pyrazol-3-amine</strong>, Compound (ii) (5.89 g, 47 mmol). The reaction mixture was heated to reflux at 100 C. for 16 h. The reaction mixture was cooled to RT. The precipitated product was filtered and washed with hexane to afford 2-chloro-N-(5-isopropyl-1H-pyrazol-3-yl)-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-amine, Compound (iii) (5 g, 42%). 1H NMR (400 MHz, DMSO-d6) δ (ppm): 1.22 (d, 6H), 1.96-2.07 (m, 2H), 2.70-2.81 (m, 4H), 2.88-3.01 (m, 1H), 6.38 (s, 1H), 9.60 (s, 1H), 12.11 (brs, 1H).
34% With triethylamine; In ethanol; for 48h;Reflux; The compound of example 2 (3.17 mmol) and 5-isopropyl- 1 H-pyrazol-3-amine (3.17 mmol) were refluxed in ethanol in the presence of triethylamine (15.87 mmol) for 48 h. The resulting reaction mixture was cooled and filtered to obtain the title compound. Yield: 34 %; ‘H NMR(DMSO-d6, 300 MHz): 12.16 (s, 1H), 9.61 (s, 1H), 6.37 (s, 1H), 2.94 (m, 1H), 2.74 (m, 4H),2.00 (m, 2.00), 1.23 (d, 6H); HRMS (+ve): 278.1180.
  • 2
  • [ 50593-30-1 ]
  • [ 5466-43-3 ]
  • [ 1620059-35-9 ]
  • 3
  • [ 5466-43-3 ]
  • [ 174579-31-8 ]
  • [ 1621294-35-6 ]
YieldReaction ConditionsOperation in experiment
39% In 1-methyl-pyrrolidin-2-one; at 80℃; 2-(4-Aminophenyl)acetic acid tert-butyl ester (2.00 g, 9.66 mmol) and 2,4-dichloro-6,7-dihydro-5H- cyclopenta[d]pyrimidine (1.74 g, 9.20 mmol) in NMP (46 ml) were stirred overnight at 80C. After cooling to room temperature, ethyl acetate (200 ml) was added, the mixture was washed with water and dried with magnesium sulfate. The solvent was distilled off and the residue stirred with methanol and hexane. The solid was filtered and dried under vacuum. Brown solid. Yield: 1.3 g (39% of theoretical).
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