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[ CAS No. 22536-61-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 22536-61-4
Chemical Structure| 22536-61-4
Structure of 22536-61-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 22536-61-4 ]

CAS No. :22536-61-4 MDL No. :MFCD09260903
Formula : C5H5ClN2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :APRMCBSTMFKLEI-UHFFFAOYSA-N
M.W : 128.56 Pubchem ID :581719
Synonyms :

Calculated chemistry of [ 22536-61-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.01
TPSA : 25.78 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.53
Log Po/w (WLOGP) : 1.44
Log Po/w (MLOGP) : 0.54
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.16
Solubility : 0.898 mg/ml ; 0.00698 mol/l
Class : Soluble
Log S (Ali) : -1.68
Solubility : 2.68 mg/ml ; 0.0209 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.62
Solubility : 0.311 mg/ml ; 0.00242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 22536-61-4 ]

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

Application In Synthesis of [ 22536-61-4 ]

* 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 [ 22536-61-4 ]

[ 22536-61-4 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 22536-61-4 ]
  • [ 50840-23-8 ]
YieldReaction ConditionsOperation in experiment
92% With ammonia; In ethanol; water; at 200℃; for 4h;Sealed tube; Step 1 : To a solution of compound 184 (10.0 g, 77.79 mmol) in IMS (100 ml.) was added aqueous ammonia (35%, 100 ml). The reaction mixture was transferred to a sealed bomb and heated at 200 C for 4 h. The reaction mixture was allowed to cool to room temperature and was concentrated to remove most of the solvent and water (25 ml.) added. The solid obtained was filtered and dried under vacuum to give the desired compound 185 as off-white solid (7.85 g, 92% yield).1H NMR (400 MHz, DMSO-d6) delta 8.06 (s, 2H), 6.30 (s, 2H), 2.03 (s, 3H). LCMS m/z 1 10 [M+H]+.
With ammonium hydroxide; at 85℃; for 18h;Sealed tube; A mixture of 2-chloro-5-methylpyrimidine (1 g, 7.78 mmol) and ammonium hydroxide (18.26 mL, 469 mmol) was heated at 85 C in a sealed tube for 18 h. The mixture was cooled to rt and and then ice/water bath, and filtered. The white filter cake was washed with hexanes and suction dried.LCMS (method C ) tR,0.33 min., MH+ = 110.2
  • 2
  • [ 22536-61-4 ]
  • [ 7664-41-7 ]
  • [ 50840-23-8 ]
  • 3
  • [ 22536-61-4 ]
  • [ 1025707-93-0 ]
  • 2-(3,4-dihydro-2H-pyran-6-yl)-5-methylpyrimidine [ No CAS ]
YieldReaction ConditionsOperation in experiment
1.62 g With potassium phosphate; tris-(dibenzylideneacetone)dipalladium(0); tricyclohexylphosphine; In 1,4-dioxane; water; at 100℃; for 24h;Inert atmosphere; [01332j 2-(3,4-Dihydro-2H-pyran-6-yl)-5-methylpyrimidine, Example643.1. A mixture of 2-chloro-5-methylpyrimidine (1.2 g, 9.33 mmol), 3,4-dihydro-2h- pyran-6-boronic acid pinacol ester (2.94 mL, 14.0 mmol), tricyclohexyiphosphine (0.524 g, 1.87 mmol) and tris-(dibenzylideneacetone) dipalladium (0) (0.855 g, 0.93 mmol) inflask was degassed and backfilled with argon. To this mixture were added 1,4-dioxane (16 mL) and potassium phosphate tribasic (6.45 g, 28.0 mmol) in water (2.0 mL). A stream of argon was bubbled through the resulting mixture for an additional 5 minutes, and the mixture was stirred at 100 C under a balloon of argon for 24 hours. The mixture was cooled to RT, filtered, and washed with EtOAc. The filtrate was concentrated in vacuo, and the residue was purified by Isco CombiFlash on a RediSep 80 g silica gel column using 0-100% EtOAc gradient in heptane as the eluent to give Example 643.1 (1.62 g). ?H NMR (400 MI-Tz, CDC13) 8.48 (s, 2H), 6.26 (t, J= 4.1, 4.1 Hz, 1H), 4.21- 4.24 (m, 2H), 2.20-2.26 (obscured m, 2H), 2.25 (s, 3H), 1.9 (dd, J= 5.6, 4.8 Hz, 2H). LCMS (pos.)m/z: 177.1 (M+H).
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