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[ CAS No. 5930-94-9 ] {[proInfo.proName]}

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Chemical Structure| 5930-94-9
Chemical Structure| 5930-94-9
Structure of 5930-94-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5930-94-9 ]

CAS No. :5930-94-9 MDL No. :MFCD00059714
Formula : C4H4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :LOJNBPNACKZWAI-UHFFFAOYSA-N
M.W : 112.09 Pubchem ID :145813
Synonyms :

Calculated chemistry of [ 5930-94-9 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 29.61
TPSA : 61.61 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) : -6.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.77
Log Po/w (XLOGP3) : 0.54
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : -0.33
Log Po/w (SILICOS-IT) : -0.62
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.27
Solubility : 6.0 mg/ml ; 0.0535 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 4.41 mg/ml ; 0.0393 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.93
Solubility : 13.2 mg/ml ; 0.118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.76

Safety of [ 5930-94-9 ]

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 [ 5930-94-9 ]

* 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 [ 5930-94-9 ]
  • Downstream synthetic route of [ 5930-94-9 ]

[ 5930-94-9 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 109-97-7 ]
  • [ 5919-26-6 ]
  • [ 5930-94-9 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 38, p. 6879 - 6881
[2] Canadian Journal of Chemistry, 1957, vol. 35, p. 21,26
[3] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1959, p. 1307,1309; engl. Ausg. S. 1258, 1260
[4] Recueil des Travaux Chimiques des Pays-Bas, 1934, vol. 53, p. 1167
[5] Tetrahedron, 1966, vol. 22, p. 57,61
  • 2
  • [ 87630-39-5 ]
  • [ 5930-94-9 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 26, p. 6317 - 6328
[2] Tetrahedron Letters, 1983, vol. 24, # 33, p. 3455 - 3456
  • 3
  • [ 109-97-7 ]
  • [ 5930-94-9 ]
Reference: [1] Patent: CN108440361, 2018, A, . Location in patent: Paragraph 0026; 0027; 0028
  • 4
  • [ 97188-21-1 ]
  • [ 5930-94-9 ]
Reference: [1] Canadian Journal of Chemistry, 1985, vol. 63, p. 896 - 902
  • 5
  • [ 16851-82-4 ]
  • [ 5919-26-6 ]
  • [ 5930-94-9 ]
  • [ 97188-21-1 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 49, p. 4899 - 4900
  • 6
  • [ 109-97-7 ]
  • [ 7697-37-2 ]
  • [ 108-24-7 ]
  • [ 5919-26-6 ]
  • [ 5930-94-9 ]
Reference: [1] Canadian Journal of Chemistry, 1957, vol. 35, p. 21,26
[2] Recueil des Travaux Chimiques des Pays-Bas, 1934, vol. 53, p. 1167
[3] Tetrahedron, 1966, vol. 22, p. 57,61
  • 7
  • [ 109-97-7 ]
  • [ 5919-26-6 ]
  • [ 5930-94-9 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 38, p. 6879 - 6881
[2] Canadian Journal of Chemistry, 1957, vol. 35, p. 21,26
[3] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1959, p. 1307,1309; engl. Ausg. S. 1258, 1260
[4] Recueil des Travaux Chimiques des Pays-Bas, 1934, vol. 53, p. 1167
[5] Tetrahedron, 1966, vol. 22, p. 57,61
  • 8
  • [ 16851-82-4 ]
  • [ 5919-26-6 ]
  • [ 5930-94-9 ]
  • [ 97188-21-1 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, # 49, p. 4899 - 4900
  • 9
  • [ 109-97-7 ]
  • [ 7697-37-2 ]
  • [ 108-24-7 ]
  • [ 5919-26-6 ]
  • [ 5930-94-9 ]
Reference: [1] Canadian Journal of Chemistry, 1957, vol. 35, p. 21,26
[2] Recueil des Travaux Chimiques des Pays-Bas, 1934, vol. 53, p. 1167
[3] Tetrahedron, 1966, vol. 22, p. 57,61
  • 10
  • [ 290-87-9 ]
  • [ 5930-94-9 ]
  • [ 272-50-4 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 17, p. 8614 - 8623
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