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[ CAS No. 144989-28-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 144989-28-6
Chemical Structure| 144989-28-6
Chemical Structure| 144989-28-6
Structure of 144989-28-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 144989-28-6 ]

CAS No. :144989-28-6 MDL No. :MFCD12174993
Formula : C10H7Cl2NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :PFODBNXVEZUPHE-UHFFFAOYSA-N
M.W : 244.07 Pubchem ID :19100995
Synonyms :

Calculated chemistry of [ 144989-28-6 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.6
TPSA : 42.09 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) : -5.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.43
Log Po/w (XLOGP3) : 3.49
Log Po/w (WLOGP) : 3.26
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 3.63
Consensus Log Po/w : 3.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.86
Solubility : 0.0334 mg/ml ; 0.000137 mol/l
Class : Soluble
Log S (Ali) : -4.06
Solubility : 0.0214 mg/ml ; 0.0000878 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.6
Solubility : 0.00616 mg/ml ; 0.0000252 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 144989-28-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 144989-28-6 ]

* 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.

  • Downstream synthetic route of [ 144989-28-6 ]

[ 144989-28-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 1253935-19-1 ]
  • [ 144989-28-6 ]
YieldReaction ConditionsOperation in experiment
85% With 5,10,15,20-tetrakis(pentafluorophenyl)-21H,23H-porphyrin iron(III) chloride In 1,2-dichloro-ethane for 48h; Molecular sieve; Reflux; Inert atmosphere;
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