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[ CAS No. 452-06-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 452-06-2
Chemical Structure| 452-06-2
Structure of 452-06-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 452-06-2 ]

CAS No. :452-06-2 MDL No. :MFCD00005566
Formula : C5H5N5 Boiling Point : -
Linear Structure Formula :- InChI Key :MWBWWFOAEOYUST-UHFFFAOYSA-N
M.W : 135.13 Pubchem ID :9955
Synonyms :

Calculated chemistry of [ 452-06-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 36.09
TPSA : 80.48 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) : -7.3 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.13
Log Po/w (XLOGP3) : -0.25
Log Po/w (WLOGP) : -0.06
Log Po/w (MLOGP) : -1.23
Log Po/w (SILICOS-IT) : 0.47
Consensus Log Po/w : -0.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.19
Solubility : 8.8 mg/ml ; 0.0651 mol/l
Class : Very soluble
Log S (Ali) : -0.98
Solubility : 14.1 mg/ml ; 0.104 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.27 mg/ml ; 0.0168 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 452-06-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 452-06-2 ]

* 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 [ 452-06-2 ]
  • Downstream synthetic route of [ 452-06-2 ]

[ 452-06-2 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 77287-34-4 ]
  • [ 557-01-7 ]
  • [ 151-51-9 ]
  • [ 108-53-2 ]
  • [ 120-73-0 ]
  • [ 452-06-2 ]
  • [ 66224-66-6 ]
  • [ 57-13-6 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 46, p. 15512 - 15518
  • 2
  • [ 10310-21-1 ]
  • [ 452-06-2 ]
Reference: [1] Acta chemica Scandinavica. Series B: Organic chemistry and biochemistry, 1987, vol. 41, # 10, p. 701 - 707
[2] Patent: US5066805, 1991, A,
  • 3
  • [ 61991-08-0 ]
  • [ 452-06-2 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 12, p. 1271 - 1274
  • 4
  • [ 33512-51-5 ]
  • [ 452-06-2 ]
Reference: [1] Journal of Organic Chemistry, 1980, vol. 45, # 15, p. 2942 - 2945
  • 5
  • [ 154-42-7 ]
  • [ 452-06-2 ]
Reference: [1] J. Gen. Chem. USSR (Engl. Transl.), 1982, vol. 52, # 5, p. 884 - 887[2] Zhurnal Obshchei Khimii, 1982, vol. 52, # 5, p. 1015 - 1019
  • 6
  • [ 77287-34-4 ]
  • [ 452-06-2 ]
Reference: [1] Chemistry - A European Journal, 2013, vol. 19, # 50, p. 16916 - 16922
  • 7
  • [ 3546-50-7 ]
  • [ 14036-53-4 ]
  • [ 452-06-2 ]
Reference: [1] Heterocycles, 1982, vol. 17, p. 405 - 411
  • 8
  • [ 107550-74-3 ]
  • [ 122999-44-4 ]
  • [ 452-06-2 ]
Reference: [1] Journal of Organic Chemistry, 1990, vol. 55, # 11, p. 3695 - 3697
  • 9
  • [ 3616-24-8 ]
  • [ 18620-60-5 ]
  • [ 452-06-2 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 14, p. 3241 - 3246
  • 10
  • [ 127047-77-2 ]
  • [ 452-06-2 ]
  • [ 131266-15-4 ]
  • [ 104227-87-4 ]
Reference: [1] Tetrahedron, 1990, vol. 46, # 19, p. 6903 - 6914
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