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[ CAS No. 325744-41-0 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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Chemical Structure| 325744-41-0
Chemical Structure| 325744-41-0
Structure of 325744-41-0 * Storage: {[proInfo.prStorage]}
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Product Citations

Product Details of [ 325744-41-0 ]

CAS No. :325744-41-0 MDL No. :MFCD01935948
Formula : C11H10ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :UAVKQZLQYPVICE-UHFFFAOYSA-N
M.W : 223.66 Pubchem ID :2764058
Synonyms :

Calculated chemistry of [ 325744-41-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 58.19
TPSA : 35.26 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.51
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.94
Log Po/w (MLOGP) : 1.73
Log Po/w (SILICOS-IT) : 3.36
Consensus Log Po/w : 2.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.1
Solubility : 0.177 mg/ml ; 0.00079 mol/l
Class : Soluble
Log S (Ali) : -2.81
Solubility : 0.344 mg/ml ; 0.00154 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.91
Solubility : 0.00274 mg/ml ; 0.0000122 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.51

Safety of [ 325744-41-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P271-P280-P304+P340-P305+P351+P338-P310-P330-P331-P363-P403+P233-P501 UN#:3261
Hazard Statements:H302-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 325744-41-0 ]

* 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 [ 325744-41-0 ]
  • Downstream synthetic route of [ 325744-41-0 ]

[ 325744-41-0 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 206055-86-9 ]
  • [ 325744-41-0 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 20, p. 3381 - 3384
  • 2
  • [ 123-11-5 ]
  • [ 325744-41-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 1964 - 1975
[2] Organic Letters, 2018, vol. 20, # 10, p. 2906 - 2910
  • 3
  • [ 3717-21-3 ]
  • [ 624-65-7 ]
  • [ 325744-41-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 5, p. 1964 - 1975
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