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[ CAS No. 1892-22-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1892-22-4
Chemical Structure| 1892-22-4
Structure of 1892-22-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1892-22-4 ]

CAS No. :1892-22-4 MDL No. :MFCD09028970
Formula : C5H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :YCCMTCQQDULIFE-UHFFFAOYSA-N
M.W : 114.15 Pubchem ID :5200225
Synonyms :
Cyclo-ornithine

Calculated chemistry of [ 1892-22-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 33.66
TPSA : 55.12 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) : -7.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.0
Log Po/w (XLOGP3) : -0.85
Log Po/w (WLOGP) : -1.16
Log Po/w (MLOGP) : -0.78
Log Po/w (SILICOS-IT) : 0.13
Consensus Log Po/w : -0.33

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.01
Solubility : 111.0 mg/ml ; 0.972 mol/l
Class : Very soluble
Log S (Ali) : 0.17
Solubility : 170.0 mg/ml ; 1.49 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.56
Solubility : 31.3 mg/ml ; 0.274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.47

Safety of [ 1892-22-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1892-22-4 ]

* 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 [ 1892-22-4 ]
  • Downstream synthetic route of [ 1892-22-4 ]

[ 1892-22-4 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 1892-22-4 ]
  • [ 19365-08-3 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 16, p. 3137 - 3143
  • 2
  • [ 1069-31-4 ]
  • [ 1892-22-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 5, p. 1329 - 1334
[2] Patent: EP1867639, 2007, A1, . Location in patent: Page/Page column 92
  • 3
  • [ 138377-80-7 ]
  • [ 1892-22-4 ]
Reference: [1] Patent: WO2005/75439, 2005, A1, . Location in patent: Page/Page column 129
[2] Patent: WO2013/18929, 2013, A1, . Location in patent: Paragraph 0748
  • 4
  • [ 261522-14-9 ]
  • [ 1892-22-4 ]
Reference: [1] Patent: WO2004/98589, 2004, A1, . Location in patent: Page 163
  • 5
  • [ 3184-13-2 ]
  • [ 1892-22-4 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 16, p. 3137 - 3143
[2] Synthesis (Germany), 2016, vol. 48, # 14, p. 2213 - 2225
  • 6
  • [ 1069-31-4 ]
  • [ 1892-22-4 ]
Reference: [1] Tetrahedron Letters, 1980, vol. 21, p. 2443 - 2446
  • 7
  • [ 81084-75-5 ]
  • [ 1892-22-4 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1983, vol. 20, # 5, p. 1329 - 1334
  • 8
  • [ 34294-79-6 ]
  • [ 1892-22-4 ]
Reference: [1] Agricultural and Biological Chemistry, 1983, vol. 47, # 5, p. 1149 - 1150
  • 9
  • [ 81084-75-5 ]
  • [ 1892-22-4 ]
  • [ 67-56-1 ]
Reference: [1] Tetrahedron Letters, 1994, vol. 35, # 2, p. 281 - 284
  • 10
  • [ 1892-22-4 ]
  • [ 28797-48-0 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1988, vol. 53, # 8, p. 1820 - 1844
  • 11
  • [ 1892-22-4 ]
  • [ 885-70-1 ]
Reference: [1] Collection of Czechoslovak Chemical Communications, 1988, vol. 53, # 8, p. 1820 - 1844
  • 12
  • [ 1892-22-4 ]
  • [ 25219-59-4 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 16, p. 3137 - 3143
  • 13
  • [ 1892-22-4 ]
  • [ 24424-99-5 ]
  • [ 99780-98-0 ]
YieldReaction ConditionsOperation in experiment
85% With triethylamine In methanol at 0 - 20℃; Into a 500 mL round-bottom flask, was added 13.1 (10 g, 87.61 mmol, 1.00 equiv), methanol (200 g, 6.24 mol, 71.25 equiv), and Et3N (20 mL). This was followed by the addition of a solution of (Boc)20 (20 g, 91.64 mmol, 1.05 equiv) in methanol (100 mL) dropwise with stirring at 0 °C. The final reaction mixture was stirred overnight at room temperature. The resulting mixture was concentrated under vacuum. The crude product was purified via column chromatography to furnish 16 g (85percent) of 16.1 as a white solid.
Reference: [1] Patent: WO2017/75056, 2017, A1, . Location in patent: Paragraph 0410
[2] Journal of Medicinal Chemistry, 1986, vol. 29, # 2, p. 251 - 260
[3] Farmaco, 2004, vol. 59, # 4, p. 271 - 277
[4] Patent: WO2004/98589, 2004, A1, . Location in patent: Page 163
  • 14
  • [ 1892-22-4 ]
  • [ 70-26-8 ]
  • [ 24424-99-5 ]
  • [ 99780-98-0 ]
Reference: [1] Patent: US6184207, 2001, B2,
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