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[ CAS No. 36239-09-5 ] {[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| 36239-09-5
Chemical Structure| 36239-09-5
Structure of 36239-09-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 36239-09-5 ]

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Product Citations

Product Details of [ 36239-09-5 ]

CAS No. :36239-09-5 MDL No. :MFCD00000736
Formula : C5H7ClO3 Boiling Point : No data available
Linear Structure Formula :C2H5O2CCH2C(O)Cl InChI Key :KWFADUNOPOSMIJ-UHFFFAOYSA-N
M.W : 150.56 Pubchem ID :118931
Synonyms :

Calculated chemistry of [ 36239-09-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 32.43
TPSA : 43.37 ?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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 0.71
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 0.98
Consensus Log Po/w : 0.92

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.3
Solubility : 7.6 mg/ml ; 0.0505 mol/l
Class : Very soluble
Log S (Ali) : -1.76
Solubility : 2.62 mg/ml ; 0.0174 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.31
Solubility : 7.34 mg/ml ; 0.0488 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 36239-09-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P264-P280-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P370+P378-P403+P235-P405-P501 UN#:3265
Hazard Statements:H227-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 36239-09-5 ]

* 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 [ 36239-09-5 ]

[ 36239-09-5 ] Synthesis Path-Downstream   1~8

  • 1
  • [ 1591-38-4 ]
  • [ 36239-09-5 ]
  • [ 56934-81-7 ]
  • 2
  • [ 36239-09-5 ]
  • [ 74-89-5 ]
  • [ 71510-95-7 ]
  • 3
  • [ 5918-93-4 ]
  • [ 36239-09-5 ]
  • [ 107097-35-8 ]
  • 4
  • [ 52583-89-8 ]
  • [ 36239-09-5 ]
  • [ 77276-25-6 ]
  • 5
  • [ 50595-15-8 ]
  • [ 36239-09-5 ]
  • [ 188409-13-4 ]
  • 6
  • [ 2439-54-5 ]
  • [ 36239-09-5 ]
  • [ 957550-66-2 ]
  • 7
  • [ 593-51-1 ]
  • [ 36239-09-5 ]
  • [ 71510-95-7 ]
YieldReaction ConditionsOperation in experiment
18.6% With potassium hydroxide; In tetrahydrofuran; at 0 - 20℃; To a solution of methanamine hydrochloride (2.24 g, 33.2 mmol) in THF (50 mL) was added KOH (4.09 g, 73.1 mmol). The reaction was cooled to 0 C and added ethyl 3-chloro- 3-oxo-propanoate (5.00 g, 33.2 mmol) slowly. The reaction was warmed to rt and stirred overnight. The reaction was quenched with water (20 mL), then extracted with EtOAc (100 mL x 4). The combined organic layers were washed with brine, dried over anhydrous Na2S04, filtered and concentrated in vacuo. The residue was purified by a silica gel column chromatography (EtO Ac/PE (v/v) = 1/2) to give the title compound as yellow liquid (0.89 g, 18.6%).MS (ESI, pos. ion) m/z: 146.1 [M+H]+;1H NMR (400 MHz, DMSO-76) d (ppm): 7.98 (s, 1H), 4.07 (q, j = 7.1 Hz, 2H), 3.19 (s, 2H), 2.59 (d, J= 4.6 Hz, 3H), 1.18 (t, J= 7.1 Hz, 3H).
  • 8
  • methylamine hydrochloride salt [ No CAS ]
  • [ 36239-09-5 ]
  • [ 71510-95-7 ]
YieldReaction ConditionsOperation in experiment
18.6% With potassium hydroxide; In tetrahydrofuran; at 0 - 20℃; To methylamine hydrochloride (2.24 g, 33.2 mmol)KOH (4.09 g, 73.1 mmol) was added to a solution of THF (50 mL).The reaction was cooled to 0 C.Ethyl 3-chloro-3-oxo-propionate (5.00 g, 33.2 mmol) was added slowly.The reaction was allowed to warm to room temperature and stirred overnight.The reaction was then quenched with water (20 mL).It was extracted with EtOAc (100 mL×4).The combined organic phases were washed with saturated brine.Dry over anhydrous sodium sulfate,Filter and concentrate under reduced pressure.The residue was purified by silica gel column chromatography (EtOAc /EtOAcThe title compound was obtained as a yellow oil (0.89 g, 18.6%).
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