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[ CAS No. 36239-09-5 ] {[proInfo.proName]}

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Chemical Structure| 36239-09-5
Chemical Structure| 36239-09-5
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Product Details of [ 36239-09-5 ]

CAS No. :36239-09-5 MDL No. :MFCD00000736
Formula : C5H7ClO3 Boiling Point : -
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 Ų

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:
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.

  • Upstream synthesis route of [ 36239-09-5 ]
  • Downstream synthetic route of [ 36239-09-5 ]

[ 36239-09-5 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 36239-09-5 ]
  • [ 53554-29-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 2001, vol. 38, # 1, p. 93 - 98
  • 2
  • [ 110-91-8 ]
  • [ 36239-09-5 ]
  • [ 37714-64-0 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 11, p. 4878 - 4888
[2] Tetrahedron, 2006, vol. 62, # 15, p. 3582 - 3599
[3] Patent: US2012/122838, 2012, A1, . Location in patent: Page/Page column 95
  • 3
  • [ 110-91-8 ]
  • [ 86648-14-8 ]
  • [ 36239-09-5 ]
  • [ 37714-64-0 ]
Reference: [1] Patent: US4407797, 1983, A,
  • 4
  • [ 137-07-5 ]
  • [ 36239-09-5 ]
  • [ 29182-42-1 ]
Reference: [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693
[2] Bioorganic and Medicinal Chemistry, 2008, vol. 16, # 6, p. 3408 - 3418
  • 5
  • [ 137-07-5 ]
  • [ 36239-09-5 ]
  • [ 29182-42-1 ]
  • [ 28731-96-6 ]
Reference: [1] Helvetica Chimica Acta, 1970, vol. 53, p. 1683 - 1693
  • 6
  • [ 1071-46-1 ]
  • [ 36239-09-5 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 2, p. 410 - 413
[2] Tetrahedron, 1993, vol. 49, # 23, p. 5133 - 5146
[3] Organic and Biomolecular Chemistry, 2014, vol. 12, # 48, p. 9822 - 9830
[4] Bulletin de la Societe Chimique de France, 1905, vol. <3> 33, p. 550
[5] Gazzetta Chimica Italiana, 1927, vol. 57, p. 827,830
[6] Bulletin de la Societe Chimique de France, 1905, vol. <3> 33, p. 550
[7] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1975, p. 1302 - 1308
[8] Journal of Organic Chemistry, 1975, vol. 40, p. 1927 - 1932
[9] Bulletin des Societes Chimiques Belges, 1970, vol. 79, p. 631 - 637
[10] Chemical and Pharmaceutical Bulletin, 1985, vol. 33, # 1, p. 61 - 66
[11] Journal of Organic Chemistry, 1985, vol. 50, # 25, p. 5223 - 5230
[12] Heterocycles, 2000, vol. 52, # 3, p. 1371 - 1383
[13] Journal of Organic Chemistry, 2010, vol. 75, # 24, p. 8604 - 8614
[14] Tetrahedron, 2015, vol. 71, # 43, p. 8333 - 8349
[15] Patent: WO2015/164161, 2015, A1, . Location in patent: Paragraph 0242; 0256
[16] Patent: KR2016/13149, 2016, A, . Location in patent: Paragraph 0430
[17] Patent: CN105339350, 2016, A, . Location in patent: Paragraph 0465; 0466; 0467
[18] Patent: WO2017/40757, 2017, A1, . Location in patent: Paragraph 00843-00844
[19] Patent: WO2017/46606, 2017, A1, . Location in patent: Page/Page column 110; 111
[20] Patent: CN104086527, 2016, B, . Location in patent: Paragraph 0052; 0054-0056
[21] Patent: CN104974162, 2018, B, . Location in patent: Paragraph 0342; 0343; 0413; 0414
  • 7
  • [ 6148-64-7 ]
  • [ 36239-09-5 ]
Reference: [1] Heterocycles, 1991, vol. 32, # 2, p. 245 - 251
[2] Advanced Synthesis and Catalysis, 2015, vol. 357, # 18, p. 3943 - 3948
[3] Angewandte Chemie - International Edition, 2008, vol. 47, # 52, p. 10155 - 10158
  • 8
  • [ 105-53-3 ]
  • [ 36239-09-5 ]
Reference: [1] Journal of the American Chemical Society, 1969, vol. 91, p. 2993 - 3002
[2] Heterocycles, 1991, vol. 32, # 2, p. 245 - 251
[3] Journal of Organic Chemistry, 2010, vol. 75, # 24, p. 8604 - 8614
  • 9
  • [ 7719-09-7 ]
  • [ 1071-46-1 ]
  • [ 36239-09-5 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1905, vol. <3> 33, p. 550
  • 10
  • [ 36239-09-5 ]
  • [ 75-65-0 ]
  • [ 32864-38-3 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 19, p. 4470 - 4474
[2] Synthetic Communications, 1990, vol. 20, # 13, p. 2033 - 2040
[3] Journal of the American Chemical Society, 1944, vol. 66, p. 1286
  • 11
  • [ 36239-09-5 ]
  • [ 100-46-9 ]
  • [ 29689-63-2 ]
YieldReaction ConditionsOperation in experiment
100% With triethylamine In dichloromethane at 20℃; for 1 h; 16a)
Ethyl 3-oxo-3-[(phenylmethyl)amino]propanoate
A solution of benzylamine (1.10 g, 10.3 mmol) and ethyl malonyl chloride (1.29 mL, 10.3 mmol) in dichloromethane (10 mL) was treated with triethylamine (1.44 mL, 10.3 mmol).
The solution was stirred at ambient temperature for 1 h and then diluted with saturated aqueous sodium bicarbonate and extracted with ethyl acetate (3*20 mL).
The combined organic portions were dried over magnesium sulfate, filtered, and concentrated in vacuo to obtain the title compound as a yellow oil (2.27 g, 100percent).
1H NMR (400 MHz, CHLOROFORM-d) δ ppm 7.55 (br. s., 1 H), 7.24-7.36 (m, 5 H), 4.45 (d, J=5.6 Hz, 2 H), 4.17 (q, J=7.2 Hz, 2 H), 3.31 (s, 2 H), 1.27 (t, J=7.2 Hz, 3 H). MS(ES+) m/e 222 [M+H]+.
Reference: [1] Patent: US2007/213335, 2007, A1, . Location in patent: Page/Page column 14
[2] Patent: US4663319, 1987, A,
[3] Journal of Organic Chemistry, 1985, vol. 50, # 25, p. 5223 - 5230
  • 12
  • [ 36239-09-5 ]
  • [ 103181-68-6 ]
  • [ 119637-67-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 3, p. 508 - 525
  • 13
  • [ 36239-09-5 ]
  • [ 583878-42-6 ]
Reference: [1] Patent: WO2005/105801, 2005, A1,
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