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[ CAS No. 601-75-2 ] {[proInfo.proName]}

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Chemical Structure| 601-75-2
Chemical Structure| 601-75-2
Structure of 601-75-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 601-75-2 ]

CAS No. :601-75-2 MDL No. :MFCD00002668
Formula : C5H8O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UKFXDFUAPNAMPJ-UHFFFAOYSA-N
M.W : 132.11 Pubchem ID :11756
Synonyms :

Calculated chemistry of [ 601-75-2 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.6
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 29.69
TPSA : 74.6 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) : -6.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.57
Log Po/w (XLOGP3) : 0.41
Log Po/w (WLOGP) : 0.18
Log Po/w (MLOGP) : -0.13
Log Po/w (SILICOS-IT) : -0.46
Consensus Log Po/w : 0.11

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.72
Solubility : 25.2 mg/ml ; 0.191 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 3.78 mg/ml ; 0.0286 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.57
Solubility : 487.0 mg/ml ; 3.69 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.13

Safety of [ 601-75-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 601-75-2 ]

* 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 [ 601-75-2 ]
  • Downstream synthetic route of [ 601-75-2 ]

[ 601-75-2 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 64-17-5 ]
  • [ 601-75-2 ]
  • [ 133-13-1 ]
Reference: [1] Journal of the Chemical Society, 1948, p. 631
[2] Canadian Journal of Chemistry, 1986, vol. 64, p. 1714 - 1720
  • 2
  • [ 6148-64-7 ]
  • [ 601-75-2 ]
YieldReaction ConditionsOperation in experiment
82% With concentrated hydrochloric acid In water Step 2
In a 250 ml three neck balloon provided with a magnetic stirrer, an addition bulb and a thermometer, the ethyl potassium malonate (17.77 g; 104.49 mmols) is solubilized in 18 ml water.
The reaction mixture is cooled by means of an ice bath and 8, 2 ml concentrated hydrochloric acid are slowly added.
The reaction mixture is filtered and the KCl precipitate is washed with ether (3*50 ml).
The filtrate is allowed to settle and the aqueous phase is extracted with ether (3*50 ml).
The combined ether phases are dried on anhydrous MgSO4, filtered and concentrated to give the ethyl malonic acid (13.45 g; 82percent global yield for both steps) in the form of a colourless oil.
Reference: [1] Patent: US6780887, 2004, B1,
  • 3
  • [ 133-13-1 ]
  • [ 601-75-2 ]
Reference: [1] Organic Preparations and Procedures International, 2005, vol. 37, # 2, p. 184 - 188
[2] Bioorganic and Medicinal Chemistry, 2003, vol. 11, # 22, p. 4685 - 4691
[3] Recueil des Travaux Chimiques des Pays-Bas, 1897, vol. 16, p. 357
[4] Die Praxis des organischen Chemikers, 12. Aufl. <Leipzig 1914>, S. 177,
[5] Journal fuer Praktische Chemie (Leipzig), 1905, vol. <2> 72, p. 554[6] Chemische Berichte, 1905, vol. 38, p. 2096
[7] Chemistry - A European Journal, 2011, vol. 17, # 30, p. 8363 - 8370
[8] Journal of the American Chemical Society, 2015, vol. 137, # 51, p. 15992 - 15995
[9] Organic Letters, 2016, vol. 18, # 3, p. 348 - 351
  • 4
  • [ 151-50-8 ]
  • [ 533-68-6 ]
  • [ 601-75-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1876, vol. 182, p. 328
[2] Chemische Berichte, 1869, vol. 2, p. 720
[3] Justus Liebigs Annalen der Chemie, 1873, vol. 165, p. 95
[4] Justus Liebigs Annalen der Chemie, 1874, vol. 171, p. 243
[5] Justus Liebigs Annalen der Chemie, 1876, vol. 182, p. 328
[6] Chemische Berichte, 1869, vol. 2, p. 720
[7] Justus Liebigs Annalen der Chemie, 1873, vol. 165, p. 95
[8] Justus Liebigs Annalen der Chemie, 1874, vol. 171, p. 243
  • 5
  • [ 1462-12-0 ]
  • [ 601-75-2 ]
Reference: [1] Journal of the Chemical Society, 1923, vol. 123, p. 1623
  • 6
  • [ 79-37-8 ]
  • [ 141-75-3 ]
  • [ 601-75-2 ]
Reference: [1] Zeitschrift fuer Elektrochemie und Angewandte Physikalische Chemie, 1952, vol. 56, p. 779
[2] Journal fuer Praktische Chemie (Leipzig), 1955, vol. <4>1, p. 87,93
  • 7
  • [ 598-10-7 ]
  • [ 601-75-2 ]
Reference: [1] Chemische Berichte, 1980, vol. 113, # 11, p. 3621 - 3628
  • 8
  • [ 80-40-0 ]
  • [ 105-53-3 ]
  • [ 601-75-2 ]
Reference: [1] Journal of the Chemical Society, 1928, p. 2304
  • 9
  • [ 2414-98-4 ]
  • [ 105-53-3 ]
  • [ 601-75-2 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1928, vol. 60, p. 89[2] Chem. Zentralbl., 1928, vol. 99, # II, p. 745
  • 10
  • [ 996-82-7 ]
  • [ 506-77-4 ]
  • [ 601-75-2 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1929, vol. 188, p. 1299
  • 11
  • [ 3378-01-6 ]
  • [ 141-52-6 ]
  • [ 601-75-2 ]
Reference: [1] Chemische Berichte, 1922, vol. 55, p. 3346
  • 12
  • [ 79-41-4 ]
  • [ 201230-82-2 ]
  • [ 498-21-5 ]
  • [ 601-75-2 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 407, # 3, p. C23 - C29
  • 13
  • [ 1191-96-4 ]
  • [ 7697-37-2 ]
  • [ 601-75-2 ]
Reference: [1] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1916, vol. 48, p. 182[2] Chem. Zentralbl., 1923, vol. 94, # I, p. 1490
  • 14
  • [ 7647-01-0 ]
  • [ 1619-58-5 ]
  • [ 75-00-3 ]
  • [ 601-75-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1876, vol. 182, p. 328
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