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[ CAS No. 4774-15-6 ] {[proInfo.proName]}

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Chemical Structure| 4774-15-6
Chemical Structure| 4774-15-6
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Product Details of [ 4774-15-6 ]

CAS No. :4774-15-6 MDL No. :MFCD00955843
Formula : C6H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :FCLZSYLOQPRJMS-UHFFFAOYSA-N
M.W : 140.14 Pubchem ID :3264170
Synonyms :

Calculated chemistry of [ 4774-15-6 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 35.02
TPSA : 44.24 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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.04
Log Po/w (XLOGP3) : 1.58
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 0.85
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.02
Solubility : 1.35 mg/ml ; 0.00963 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.06 mg/ml ; 0.00759 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.88
Solubility : 1.84 mg/ml ; 0.0132 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.69

Safety of [ 4774-15-6 ]

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 [ 4774-15-6 ]

* 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 [ 4774-15-6 ]
  • Downstream synthetic route of [ 4774-15-6 ]

[ 4774-15-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 4774-14-5 ]
  • [ 124-41-4 ]
  • [ 4774-15-6 ]
YieldReaction ConditionsOperation in experiment
98% Heating / reflux ,6-Dimethoxypyrazine (V): A mixture of 1,6-dichloropiρerazine U (3.9g; 26 mmol) and freshly prepared sodium methoxide (62 mmol) in anhydrous methanol (50 ml) was refluxed overnight and the solvent was removed under reduced pressure. The residue was diluted to 100 ml with CH2Cl2 and the solution washed with water, brine and dried over anhydrous MgSO4 and filtered off. The filtrate was evaporated under reduced pressure to <n="78"/>give pure 1,6-dimethoxypiperazine V (3.6 g; 98percent) as a colourless crystals. 1HNMR (CDCl3) 3.94 (s, 6H); 7.76 (s, 2H).
Reference: [1] Tetrahedron, 2009, vol. 65, # 43, p. 8891 - 8895
[2] Patent: WO2008/70908, 2008, A1, . Location in patent: Page/Page column 76-77
[3] Asian Journal of Chemistry, 2013, vol. 25, # 9, p. 4979 - 4982
[4] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 5, p. 1386 - 1394
[5] Journal of the Chemical Society, 1965, p. 6681,6686
[6] Journal of Chemical Research, 2005, # 11, p. 747 - 749
  • 2
  • [ 23229-25-6 ]
  • [ 124-41-4 ]
  • [ 4774-15-6 ]
Reference: [1] Journal of the American Chemical Society, 1949, vol. 71, p. 2043,2046
[2] Patent: CN105399690, 2016, A, . Location in patent: Paragraph 0004; 0007
  • 3
  • [ 4774-14-5 ]
  • [ 124-41-4 ]
  • [ 4774-15-6 ]
  • [ 33332-30-8 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 43, p. 8891 - 8895
  • 4
  • [ 4774-14-5 ]
  • [ 124-41-4 ]
  • [ 4774-15-6 ]
  • [ 33332-30-8 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 43, p. 8891 - 8895
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