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[ CAS No. 118290-05-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 118290-05-4
Chemical Structure| 118290-05-4
Structure of 118290-05-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 118290-05-4 ]

CAS No. :118290-05-4 MDL No. :MFCD01311087
Formula : C15H11Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :BRDJPCFGLMKJRU-UHFFFAOYSA-N
M.W : 308.16 Pubchem ID :2762655
Synonyms :
Chemical Name :1,3-Dichloro-7-hydroxy-9,9-dimethylacridin-2(9H)-one

Calculated chemistry of [ 118290-05-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 84.11
TPSA : 49.66 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 : Yes
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.2
Log Po/w (XLOGP3) : 3.87
Log Po/w (WLOGP) : 3.57
Log Po/w (MLOGP) : 2.35
Log Po/w (SILICOS-IT) : 4.52
Consensus Log Po/w : 3.3

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.41
Solubility : 0.012 mg/ml ; 0.0000388 mol/l
Class : Moderately soluble
Log S (Ali) : -4.61
Solubility : 0.00757 mg/ml ; 0.0000245 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.38
Solubility : 0.00127 mg/ml ; 0.00000412 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.32

Safety of [ 118290-05-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:N/A
Hazard Statements:H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 118290-05-4 ]

* 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 [ 118290-05-4 ]
  • Downstream synthetic route of [ 118290-05-4 ]

[ 118290-05-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1407499-96-0 ]
  • [ 575-03-1 ]
  • [ 118290-05-4 ]
Reference: [1] Angewandte Chemie - International Edition, 2012, vol. 51, # 37, p. 9344 - 9347[2] Angew. Chem., 2012, vol. 124, # 37, p. 9478 - 9481,5
  • 2
  • [ 101-38-2 ]
  • [ 64-17-5 ]
  • [ 7765-97-1 ]
  • [ 118290-05-4 ]
Reference: [1] Patent: EP324912, 1990, A3,
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