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[ CAS No. 52311-20-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 52311-20-3
Chemical Structure| 52311-20-3
Chemical Structure| 52311-20-3
Structure of 52311-20-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 52311-20-3 ]

CAS No. :52311-20-3 MDL No. :MFCD01646350
Formula : C7H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :SCZJIUALOQFDEW-UHFFFAOYSA-N
M.W : 138.17 Pubchem ID :817773
Synonyms :

Calculated chemistry of [ 52311-20-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.94
TPSA : 48.14 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) : -6.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 1.07
Log Po/w (MLOGP) : 0.28
Log Po/w (SILICOS-IT) : 0.93
Consensus Log Po/w : 0.93

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.54
Solubility : 4.0 mg/ml ; 0.029 mol/l
Class : Very soluble
Log S (Ali) : -1.43
Solubility : 5.09 mg/ml ; 0.0368 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.17
Solubility : 0.936 mg/ml ; 0.00678 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.62

Safety of [ 52311-20-3 ]

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 [ 52311-20-3 ]

* 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 [ 52311-20-3 ]
  • Downstream synthetic route of [ 52311-20-3 ]

[ 52311-20-3 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 14474-56-7 ]
  • [ 52311-20-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2015, vol. 25, # 5, p. 1135 - 1139
  • 2
  • [ 19798-80-2 ]
  • [ 141-52-6 ]
  • [ 52311-20-3 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2017, vol. 8, # 10, p. 1048 - 1053
  • 3
  • [ 19798-80-2 ]
  • [ 52311-20-3 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1956, vol. 75, p. 1187,1191
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