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[ CAS No. 22544-07-6 ] {[proInfo.proName]}

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Chemical Structure| 22544-07-6
Chemical Structure| 22544-07-6
Structure of 22544-07-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 22544-07-6 ]

CAS No. :22544-07-6 MDL No. :MFCD00204156
Formula : C12H7Cl2NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :RTCVXHVOOYCYNA-UHFFFAOYSA-N
M.W : 284.10 Pubchem ID :89751
Synonyms :

Calculated chemistry of [ 22544-07-6 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 71.8
TPSA : 55.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.74 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 4.64
Log Po/w (WLOGP) : 4.69
Log Po/w (MLOGP) : 4.04
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 3.59

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.82
Solubility : 0.0043 mg/ml ; 0.0000151 mol/l
Class : Moderately soluble
Log S (Ali) : -5.52
Solubility : 0.000854 mg/ml ; 0.000003 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.26
Solubility : 0.00155 mg/ml ; 0.00000546 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 22544-07-6 ]

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 [ 22544-07-6 ]

* 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 [ 22544-07-6 ]
  • Downstream synthetic route of [ 22544-07-6 ]

[ 22544-07-6 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 99-54-7 ]
  • [ 106-48-9 ]
  • [ 22544-07-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 11, p. 3295 - 3301
[2] Patent: US5034410, 1991, A,
  • 2
  • [ 1193-00-6 ]
  • [ 89-61-2 ]
  • [ 22544-07-6 ]
Reference: [1] Patent: US5382686, 1995, A,
  • 3
  • [ 99-54-7 ]
  • [ 1121-74-0 ]
  • [ 22544-07-6 ]
Reference: [1] Pr. Irish Acad., 1950, vol. 53 B, p. 61,66, 82
  • 4
  • [ 22544-07-6 ]
  • [ 24900-79-6 ]
Reference: [1] Journal of Medicinal Chemistry, 1991, vol. 34, # 11, p. 3295 - 3301
[2] Pr.Irish Acad., 1950, vol. 53B, p. 61,68,82
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