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[ CAS No. 2038-03-1 ] {[proInfo.proName]}

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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+
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Chemical Structure| 2038-03-1
Chemical Structure| 2038-03-1
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Product Details of [ 2038-03-1 ]

CAS No. :2038-03-1 MDL No. :MFCD00006182
Formula : C6H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :RWIVICVCHVMHMU-UHFFFAOYSA-N
M.W :130.19 Pubchem ID :408285
Synonyms :

Calculated chemistry of [ 2038-03-1 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.45
TPSA : 38.49 Ų

Pharmacokinetics

GI absorption : Low
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) : -7.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.64
Log Po/w (XLOGP3) : -1.05
Log Po/w (WLOGP) : -1.1
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : 0.27
Consensus Log Po/w : -0.18

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.15
Solubility : 182.0 mg/ml ; 1.4 mol/l
Class : Highly soluble
Log S (Ali) : 0.73
Solubility : 699.0 mg/ml ; 5.37 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.48
Solubility : 43.2 mg/ml ; 0.332 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.55

Safety of [ 2038-03-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P272-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P333+P313-P362+P364-P405-P501 UN#:3259
Hazard Statements:H302-H314-H317 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2038-03-1 ]

* 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 [ 2038-03-1 ]
  • Downstream synthetic route of [ 2038-03-1 ]

[ 2038-03-1 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 5807-02-3 ]
  • [ 2038-03-1 ]
YieldReaction ConditionsOperation in experiment
72% With lithium aluminium tetrahydride In tetrahydrofuran at 0 - 20℃; for 3.33333 h; To anhydrous THF (35 mL) was added LiAIH4 (3.19 g, 84 mmol) in one portion in an ice bath. The mixture was stirred at 0 °C for 20 mm, and a solution of 2-morpholinoacetonitrile (3.50 g, 28 mmol) in anhydrous THF (10 mL) was added dropwise. Upon the end of addition the mixture was refluxed for 3 h, then cooled to ii, diluted with water (20 mL), filtered and concentrated in vacuo to give the title compound as yellow oil(2.62 g, 72percent).
72% With lithium aluminium tetrahydride In tetrahydrofuran at 0℃; for 3 h; Reflux To anhydrous THF (35 mL) was added LiAlH4 (3.19 g, 84 mmol) in one portion in an ice bath.
The mixture was stirred at 0° C. for 20 min, and a solution of 2-morpholinoacetonitrile (3.50 g, 28 mmol) in anhydrous THF (10 mL) was added dropwise.
Upon the end of addition the mixture was refluxed for 3 h, then cooled to rt, diluted with water (20 mL), filtered and concentrated in vacuo to give the title compound as yellow oil (2.62 g, 72percent).
72% With lithium aluminium tetrahydride In tetrahydrofuran for 3 h; Reflux Under cooling with an ice bath, lithium tetrahydroaluminum (3.19 g, 84 mmol) was added in one portion to dry tetrahydrofuran (35 mL), and the resulting reaction solution was stirred at 0°C for 20 minutes.2-morpholine acetonitrile (3.50 g, 28 mmol, 10 mL of dry THF solution) was added dropwise.After dripping, heat to reflux for 3 h.After cooling to room temperature, the ice bath was allowed to cool, water (20 mL) was slowly added to the reaction system, filtered, and the solvent was evaporated under reduced pressure to give a yellow oil (2.62 g, 72percent).
Reference: [1] Patent: WO2014/12360, 2014, A1, . Location in patent: Paragraph 00363
[2] Patent: US2015/87639, 2015, A1, . Location in patent: Paragraph 0650
[3] Patent: TWI607995, 2017, B, . Location in patent: Page/Page column 146
[4] Bulletin de la Societe Chimique de France, 1955, p. 218
[5] Patent: CN108658937, 2018, A, . Location in patent: Paragraph 0151; 0152; 0231; 0232
  • 2
  • [ 59737-33-6 ]
  • [ 2038-03-1 ]
Reference: [1] Research on Chemical Intermediates, 2010, vol. 36, # 5, p. 523 - 528
  • 3
  • [ 5807-02-3 ]
  • [ 2038-03-1 ]
  • [ 200623-49-0 ]
Reference: [1] Helvetica Chimica Acta, 1954, vol. 37, p. 166,174
[2] Archiv der Pharmazie (Weinheim, Germany), 1958, vol. 291, p. 116,118
[3] DRP/DRBP Org.Chem.,
[4] Patent: US2570760, 1949, ,
[5] DRP/DRBP Org.Chem.,
[6] Patent: US2758114, 1953, ,
  • 4
  • [ 107-15-3 ]
  • [ 111-44-4 ]
  • [ 2038-03-1 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1998, # 7, p. 1448 - 1452
  • 5
  • [ 3240-94-6 ]
  • [ 2038-03-1 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 1448
[2] Farmaco, Edizione Scientifica, 1958, vol. 13, p. 261,282
  • 6
  • [ 111-44-4 ]
  • [ 2038-03-1 ]
  • [ 1723-94-0 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 447
[2] Patent: CH206717, 1938, ,
  • 7
  • [ 5625-98-9 ]
  • [ 2038-03-1 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 6, p. 1805 - 1818
  • 8
  • [ 6820-90-2 ]
  • [ 2038-03-1 ]
Reference: [1] Farmaco, Edizione Scientifica, 1958, vol. 13, p. 261,282
[2] Bioorganic and Medicinal Chemistry Letters, 2011, vol. 21, # 6, p. 1593 - 1597
  • 9
  • [ 80500-16-9 ]
  • [ 2038-03-1 ]
  • [ 119-61-9 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 3, p. 730 - 736
  • 10
  • [ 57796-58-4 ]
  • [ 2038-03-1 ]
  • [ 57796-33-5 ]
Reference: [1] Patent: US4041032, 1977, A,
  • 11
  • [ 151-56-4 ]
  • [ 110-91-8 ]
  • [ 2038-03-1 ]
Reference: [1] Doklady Akademii Nauk SSSR, 1948, vol. 59, p. 491[2] Chem.Abstr., 1948, vol. 42, p. 6747
[3] Patent: US2318729, 1941, ,
  • 12
  • [ 110-91-8 ]
  • [ 870-24-6 ]
  • [ 2038-03-1 ]
Reference: [1] Chemistry of Natural Compounds, 1989, vol. 25, # 5, p. 603 - 607[2] Khimiya Prirodnykh Soedinenii, 1989, vol. 25, # 5, p. 707 - 712
  • 13
  • [ 110-91-8 ]
  • [ 689-98-5 ]
  • [ 2038-03-1 ]
Reference: [1] DRP/DRBP Org.Chem.,
  • 14
  • [ 107-15-3 ]
  • [ 111-44-4 ]
  • [ 2038-03-1 ]
  • [ 1723-94-0 ]
  • [ 80042-24-6 ]
Reference: [1] Journal of the American Chemical Society, 1940, vol. 62, p. 447
[2] Chem.Abstr., 1940, p. 4389
  • 15
  • [ 2038-03-1 ]
  • [ 75-05-8 ]
  • [ 108302-54-1 ]
Reference: [1] Organic and Biomolecular Chemistry, 2012, vol. 10, # 2, p. 293 - 304
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