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[ CAS No. 3592-25-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 3592-25-4
Chemical Structure| 3592-25-4
Structure of 3592-25-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3592-25-4 ]

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Product Citations

Product Details of [ 3592-25-4 ]

CAS No. :3592-25-4 MDL No. :MFCD06659623
Formula : C5H8Cl2O Boiling Point : -
Linear Structure Formula :- InChI Key :LYJQMHVYFFZQGY-UHFFFAOYSA-N
M.W : 155.02 Pubchem ID :561190
Synonyms :

Calculated chemistry of [ 3592-25-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 4
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.94
TPSA : 17.07 ?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) : -6.54 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 1.0
Log Po/w (WLOGP) : 1.81
Log Po/w (MLOGP) : 1.74
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.17
Solubility : 10.6 mg/ml ; 0.0681 mol/l
Class : Very soluble
Log S (Ali) : -0.95
Solubility : 17.5 mg/ml ; 0.113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.335 mg/ml ; 0.00216 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.59

Safety of [ 3592-25-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3592-25-4 ]

* 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 [ 3592-25-4 ]

[ 3592-25-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 3592-25-4 ]
  • [ 22235-25-2 ]
  • [ 334792-87-9 ]
  • 2
  • [ 3592-25-4 ]
  • [ 7149-75-9 ]
  • 1-(4-chloro-3-methylphenyl)piperidin-4-one [ No CAS ]
YieldReaction ConditionsOperation in experiment
48% With sodium carbonate; In methanol; for 2.5h;Reflux; To a refluxing slurry of disodium carbonate (0.9 g. 0.01 mol) in 10 mL MeOH wasadded simultaneously a solution of 1,5-dichloropentan-3-one (0.93 mL, 0.01 mol) in 5 mL MeOH and a solution of <strong>[7149-75-9]4-chloro-3-methylaniline</strong> (1 g, 0.01 mol) in 5 mL MeOH dropwise over 10 mins. The reaction was allowed to reflux for a further 2.5 h, then allowed to cool and concentrated, poured into water (10 mL), and extracted with DCM (2 x lOmL). The combined organics were dried over MgSO4 and concentrated to yield 1.38 g free flowing orange/brown oil. The crude product was purified using column chromatography (Biotage, 50 g SNAP KP-SIL, 10 -80percent EtOAc in heptane, 10 CV) to yield the title compound as a light yellow free-flowing liquid (890 mg, 86percent purity, 48percent).1H NMR (500 MHz, Chloroform-d) delta 7.22 (d, J = 8.7 Hz, 1 H), 6.83 (d, J = 2.9 Hz, 1H), 6.74 (dd, J = 8.7, 3.0 Hz, lH), 3.56 (t, J = 6.1 Hz, 4H), 2.55 (t, J = 6.1 Hz, 4H), 2.35 (s, 3H). LCMS Method D: rt 1.33 min, 91 percent; m/z 223.95 (MH+)
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