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[ CAS No. 53344-73-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 53344-73-3
Chemical Structure| 53344-73-3
Chemical Structure| 53344-73-3
Structure of 53344-73-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 53344-73-3 ]

CAS No. :53344-73-3 MDL No. :MFCD11111098
Formula : C10H7ClN2 Boiling Point : -
Linear Structure Formula :- InChI Key :KFBDQGQDWTZZJR-UHFFFAOYSA-N
M.W : 190.63 Pubchem ID :13533718
Synonyms :

Calculated chemistry of [ 53344-73-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.48
TPSA : 25.78 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) : -5.78 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.81
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.8
Log Po/w (MLOGP) : 1.47
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.141 mg/ml ; 0.000738 mol/l
Class : Soluble
Log S (Ali) : -2.55
Solubility : 0.535 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.79
Solubility : 0.00311 mg/ml ; 0.0000163 mol/l
Class : Moderately soluble

Medicinal Chemistry

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

Safety of [ 53344-73-3 ]

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 [ 53344-73-3 ]

* 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 [ 53344-73-3 ]
  • Downstream synthetic route of [ 53344-73-3 ]

[ 53344-73-3 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 553-26-4 ]
  • [ 53344-73-3 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2004, vol. 14, # 4, p. 909 - 912
[2] Journal of Heterocyclic Chemistry, 1986, vol. 23, # 4, p. 1071 - 1077
  • 2
  • [ 153034-86-7 ]
  • [ 1692-15-5 ]
  • [ 53344-73-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 8, p. 2852 - 2855
  • 3
  • [ 39182-30-4 ]
  • [ 53344-73-3 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1986, vol. 23, # 4, p. 1071 - 1077
  • 4
  • [ 1120-87-2 ]
  • [ 53344-73-3 ]
Reference: [1] Journal of the American Chemical Society, 2015, vol. 137, # 8, p. 2852 - 2855
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