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[ CAS No. 1146214-95-0 ] {[proInfo.proName]}

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Chemical Structure| 1146214-95-0
Chemical Structure| 1146214-95-0
Structure of 1146214-95-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1146214-95-0 ]

CAS No. :1146214-95-0 MDL No. :MFCD16996251
Formula : C13H15BClF3O2 Boiling Point : -
Linear Structure Formula :C6H3CF3ClBO2C2(CH3)4 InChI Key :AAJHNTLYZHVWSZ-UHFFFAOYSA-N
M.W : 306.52 Pubchem ID :72221121
Synonyms :

Calculated chemistry of [ 1146214-95-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 2
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.93
TPSA : 18.46 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.42
Log Po/w (WLOGP) : 4.81
Log Po/w (MLOGP) : 3.2
Log Po/w (SILICOS-IT) : 3.52
Consensus Log Po/w : 3.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.62
Solubility : 0.00744 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (Ali) : -4.53
Solubility : 0.00914 mg/ml ; 0.0000298 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.49
Solubility : 0.001 mg/ml ; 0.00000327 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.02

Safety of [ 1146214-95-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1146214-95-0 ]

* 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.

  • Downstream synthetic route of [ 1146214-95-0 ]

[ 1146214-95-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 98-56-6 ]
  • [ 73183-34-3 ]
  • [ 1146214-95-0 ]
YieldReaction ConditionsOperation in experiment
75% With silica-SMAP-Ir(OCH3)(C8H12) In hexane ligand reacted with B-compound in hexane in presence of Ir-complex as catalyst at 50°C for 4 h;
  • 2
  • [ 98-56-6 ]
  • [ 73183-34-3 ]
  • [ 1146214-95-0 ]
  • [ 1146215-02-2 ]
YieldReaction ConditionsOperation in experiment
75% With Silica-SMAP-Ir(OMe)(cod) In hexane at 50℃; for 4h; Autoclave; regioselective reaction;
  • 3
  • [ 454-78-4 ]
  • [ 61676-62-8 ]
  • [ 1146214-95-0 ]
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