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[ CAS No. 461-72-3 ] {[proInfo.proName]}

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Chemical Structure| 461-72-3
Chemical Structure| 461-72-3
Structure of 461-72-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 461-72-3 ]

CAS No. :461-72-3 MDL No. :MFCD00005259
Formula : C3H4N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :WJRBRSLFGCUECM-UHFFFAOYSA-N
M.W : 100.08 Pubchem ID :10006
Synonyms :

Calculated chemistry of [ 461-72-3 ]

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.33
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 28.64
TPSA : 58.2 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) : -8.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.33
Log Po/w (XLOGP3) : -1.69
Log Po/w (WLOGP) : -1.94
Log Po/w (MLOGP) : -1.79
Log Po/w (SILICOS-IT) : 0.07
Consensus Log Po/w : -1.0

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.6
Solubility : 402.0 mg/ml ; 4.02 mol/l
Class : Highly soluble
Log S (Ali) : 0.98
Solubility : 956.0 mg/ml ; 9.56 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.51
Solubility : 30.8 mg/ml ; 0.308 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.02

Safety of [ 461-72-3 ]

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 [ 461-72-3 ]

* 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 [ 461-72-3 ]
  • Downstream synthetic route of [ 461-72-3 ]

[ 461-72-3 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 461-72-3 ]
  • [ 5918-93-4 ]
Reference: [1] Synlett, 2013, vol. 24, # 18, p. 2443 - 2445
[2] Angewandte Chemie - International Edition, 2018, vol. 57, # 18, p. 5120 - 5123[3] Angew. Chem., 2018, vol. 130, p. 5214 - 5217,4
[4] Tetrahedron, 2008, vol. 64, # 1, p. 204 - 218
[5] Tetrahedron Letters, 1981, vol. 22, # 22, p. 2063 - 2066
  • 2
  • [ 461-72-3 ]
  • [ 120-92-3 ]
  • [ 699-51-4 ]
Reference: [1] Journal of Medicinal Chemistry, 1999, vol. 42, # 14, p. 2504 - 2526
  • 3
  • [ 461-72-3 ]
  • [ 144-55-8 ]
  • [ 106412-35-5 ]
  • [ 28121-73-5 ]
  • [ 13625-39-3 ]
Reference: [1] Patent: US6291469, 2001, B1,
  • 4
  • [ 461-72-3 ]
  • [ 2078-71-9 ]
Reference: [1] Journal of Organic Chemistry, 1968, vol. 33, # 1, p. 206 - 212
  • 5
  • [ 461-72-3 ]
  • [ 555-16-8 ]
  • [ 38335-24-9 ]
Reference: [1] RSC Advances, 2017, vol. 7, # 7, p. 4203 - 4208
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