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[ CAS No. 33332-31-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 33332-31-9
Chemical Structure| 33332-31-9
Chemical Structure| 33332-31-9
Structure of 33332-31-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 33332-31-9 ]

CAS No. :33332-31-9 MDL No. :MFCD09607702
Formula : C5H5ClN2O Boiling Point : -
Linear Structure Formula :- InChI Key :TXEDKXSWNOQSKG-UHFFFAOYSA-N
M.W : 144.56 Pubchem ID :10986366
Synonyms :

Calculated chemistry of [ 33332-31-9 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 33.53
TPSA : 35.01 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.1 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.78
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.14
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 1.56
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.09 mg/ml ; 0.00756 mol/l
Class : Soluble
Log S (Ali) : -1.86
Solubility : 1.98 mg/ml ; 0.0137 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.612 mg/ml ; 0.00424 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.47

Safety of [ 33332-31-9 ]

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 [ 33332-31-9 ]

* 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 [ 33332-31-9 ]
  • Downstream synthetic route of [ 33332-31-9 ]

[ 33332-31-9 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 23902-69-4 ]
  • [ 3149-28-8 ]
  • [ 33332-31-9 ]
  • [ 33332-30-8 ]
  • [ 40155-28-0 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 10, p. 2860 - 2875
  • 2
  • [ 23902-69-4 ]
  • [ 33332-31-9 ]
  • [ 33332-30-8 ]
  • [ 40155-28-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 5, p. 1177 - 1180
[2] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 5, p. 1177 - 1180
  • 3
  • [ 23902-69-4 ]
  • [ 3149-28-8 ]
  • [ 33332-31-9 ]
  • [ 33332-30-8 ]
  • [ 40155-28-0 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 10, p. 2860 - 2875
  • 4
  • [ 23902-69-4 ]
  • [ 33332-31-9 ]
  • [ 33332-30-8 ]
  • [ 40155-28-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 5, p. 1177 - 1180
[2] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 5, p. 1177 - 1180
  • 5
  • [ 23902-69-4 ]
  • [ 3149-28-8 ]
  • [ 33332-31-9 ]
  • [ 33332-30-8 ]
  • [ 40155-28-0 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 10, p. 2860 - 2875
  • 6
  • [ 23902-69-4 ]
  • [ 33332-31-9 ]
  • [ 33332-30-8 ]
  • [ 40155-28-0 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 5, p. 1177 - 1180
[2] Journal of Heterocyclic Chemistry, 1994, vol. 31, # 5, p. 1177 - 1180
  • 7
  • [ 23902-69-4 ]
  • [ 3149-28-8 ]
  • [ 33332-31-9 ]
  • [ 33332-30-8 ]
  • [ 40155-28-0 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1984, # 10, p. 2860 - 2875
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