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[ CAS No. 109-78-4 ] {[proInfo.proName]}

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Chemical Structure| 109-78-4
Chemical Structure| 109-78-4
Structure of 109-78-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 109-78-4 ]

CAS No. :109-78-4 MDL No. :MFCD00002826
Formula : C3H5NO Boiling Point : -
Linear Structure Formula :- InChI Key :WSGYTJNNHPZFKR-UHFFFAOYSA-N
M.W : 71.08 Pubchem ID :8011
Synonyms :

Calculated chemistry of [ 109-78-4 ]

Physicochemical Properties

Num. heavy atoms : 5
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 17.45
TPSA : 44.02 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.8
Log Po/w (XLOGP3) : -0.94
Log Po/w (WLOGP) : -0.11
Log Po/w (MLOGP) : -0.78
Log Po/w (SILICOS-IT) : -0.25
Consensus Log Po/w : -0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.38
Solubility : 170.0 mg/ml ; 2.39 mol/l
Class : Highly soluble
Log S (Ali) : 0.5
Solubility : 225.0 mg/ml ; 3.16 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.06
Solubility : 62.0 mg/ml ; 0.873 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.08

Safety of [ 109-78-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P260-P264-P280-P302+P352-P312-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H302+H312-H315-H319-H373 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 109-78-4 ]

* 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.

  • Upstream synthesis route of [ 109-78-4 ]
  • Downstream synthetic route of [ 109-78-4 ]

[ 109-78-4 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 111-44-4 ]
  • [ 109-78-4 ]
  • [ 4441-30-9 ]
Reference: [1] Patent: GB901187, 1958, ,
  • 2
  • [ 55-86-7 ]
  • [ 109-78-4 ]
  • [ 5317-33-9 ]
Reference: [1] Patent: GB901187, 1958, ,
  • 3
  • [ 109-78-4 ]
  • [ 51036-79-4 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 3398
  • 4
  • [ 120-72-9 ]
  • [ 109-78-4 ]
  • [ 6639-06-1 ]
Reference: [1] Zhurnal Obshchei Khimii, 1955, vol. 25, p. 1959,1962; engl. Ausg. S. 1905, 1907
  • 5
  • [ 109-89-7 ]
  • [ 109-78-4 ]
  • [ 622-93-5 ]
Reference: [1] Patent: US9469595, 2016, B1, . Location in patent: Page/Page column 7; 8
[2] Patent: WO2016/209629, 2016, A1, . Location in patent: Paragraph 0054
  • 6
  • [ 660-68-4 ]
  • [ 109-89-7 ]
  • [ 109-78-4 ]
  • [ 622-93-5 ]
Reference: [1] Patent: WO2016/209629, 2016, A1, . Location in patent: Paragraph 0052; 0053
  • 7
  • [ 109-78-4 ]
  • [ 616-38-6 ]
  • [ 110-67-8 ]
Reference: [1] Zhurnal Obshchei Khimii, 1947, vol. 17, p. 272[2] Chem. Zentralbl., 1948, vol. 119, p. 521
  • 8
  • [ 107-31-3 ]
  • [ 109-78-4 ]
  • [ 110-67-8 ]
  • [ 2141-62-0 ]
Reference: [1] Zhurnal Obshchei Khimii, 1947, vol. 17, p. 272[2] Chem. Zentralbl., 1948, vol. 119, p. 521
  • 9
  • [ 186581-53-3 ]
  • [ 109-78-4 ]
  • [ 110-67-8 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1930, vol. 484, p. 17
[2] Justus Liebigs Annalen der Chemie, 1930, vol. 484, p. 17
  • 10
  • [ 64-17-5 ]
  • [ 109-78-4 ]
  • [ 623-72-3 ]
YieldReaction ConditionsOperation in experiment
50% With hydrogenchloride; thionyl chloride In water at 0 - 20℃; for 6 h; Reflux Ethanol (1L) was placed in a three-necked flask, stirred and cooled to 0 ° C.Concentrated hydrochloric acid (80 mL) was added dropwise slowly.Then slowly add thionyl chloride (132 mL).The system slowly rise to room temperature.3-Hydroxypropionitrile (250 g) was slowly added dropwise, and the system was refluxed for 6 hours.A large amount of white powder appeared.The system was cooled to 0 ° C and the pH was adjusted to about 7 with solid sodium carbonate.Filtration, concentration of the filtrate, distillation to obtain 208 g of ethyl 3-hydroxypropionate, yield 50percent
Reference: [1] Patent: CN108314665, 2018, A, . Location in patent: Paragraph 0065-0069
  • 11
  • [ 921-26-6 ]
  • [ 40615-39-2 ]
  • [ 109-78-4 ]
  • [ 98796-51-1 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 2, p. 199 - 202
  • 12
  • [ 56183-63-2 ]
  • [ 40615-39-2 ]
  • [ 109-78-4 ]
  • [ 98796-51-1 ]
Reference: [1] Tetrahedron Letters, 1986, vol. 27, # 20, p. 2271 - 2274
  • 13
  • [ 108-18-9 ]
  • [ 109-78-4 ]
  • [ 102691-36-1 ]
Reference: [1] Monatshefte fur Chemie, 2010, vol. 141, # 7, p. 809 - 815
[2] Chemical Communications, 2015, vol. 51, # 55, p. 11088 - 11091
[3] Journal of Organic Chemistry, 1996, vol. 61, # 24, p. 8642 - 8647
[4] Patent: US5863905, 1999, A,
[5] Patent: WO2004/58779, 2004, A1, . Location in patent: Page 4
[6] Patent: WO2004/58779, 2004, A1, . Location in patent: Page 4-5
[7] Patent: US2016/333034, 2016, A1, . Location in patent: Paragraph 0035-0038
  • 14
  • [ 56183-63-2 ]
  • [ 109-78-4 ]
  • [ 102691-36-1 ]
Reference: [1] Chemistry Letters, 1986, p. 1401 - 1404
[2] Patent: WO2004/55030, 2004, A1, . Location in patent: Page 4
  • 15
  • [ 108-18-9 ]
  • [ 109-78-4 ]
  • [ 7719-12-2 ]
  • [ 102691-36-1 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 2, p. 487 - 502
  • 16
  • [ 133728-84-4 ]
  • [ 109-78-4 ]
  • [ 98796-53-3 ]
Reference: [1] Patent: US6335439, 2002, B1, . Location in patent: Example 14
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