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[ CAS No. 5748-42-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5748-42-5
Chemical Structure| 5748-42-5
Chemical Structure| 5748-42-5
Structure of 5748-42-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5748-42-5 ]

CAS No. :5748-42-5 MDL No. :MFCD01631300
Formula : C17H18O2 Boiling Point : -
Linear Structure Formula :- InChI Key :HZIOPONJCVOCFE-UHFFFAOYSA-N
M.W : 254.32 Pubchem ID :541479
Synonyms :

Calculated chemistry of [ 5748-42-5 ]

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.24
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 78.11
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.96 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.7
Log Po/w (XLOGP3) : 5.48
Log Po/w (WLOGP) : 4.35
Log Po/w (MLOGP) : 4.16
Log Po/w (SILICOS-IT) : 4.19
Consensus Log Po/w : 4.17

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -5.14
Solubility : 0.00185 mg/ml ; 0.00000727 mol/l
Class : Moderately soluble
Log S (Ali) : -6.02
Solubility : 0.000242 mg/ml ; 0.000000953 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -5.5
Solubility : 0.000799 mg/ml ; 0.00000314 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 5748-42-5 ]

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 [ 5748-42-5 ]

* 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 [ 5748-42-5 ]

[ 5748-42-5 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 124-38-9 ]
  • [ 81770-12-9 ]
  • [ 1625-92-9 ]
  • [ 10481-82-0 ]
  • [ 5748-42-5 ]
  • [ 10468-83-4 ]
  • 2
  • [ 124-38-9 ]
  • [ 81770-11-8 ]
  • [ 1625-92-9 ]
  • [ 5748-42-5 ]
  • [ 81770-19-6 ]
  • [ 81770-17-4 ]
  • 3
  • [ 5748-39-0 ]
  • [ 5748-42-5 ]
  • 4
  • [ 586-76-5 ]
  • [ 123324-71-0 ]
  • [ 5748-42-5 ]
  • 5
  • [ 92-52-4 ]
  • sodium [ No CAS ]
  • [ 5748-42-5 ]
  • 6
  • [ 1625-92-9 ]
  • [ 5748-42-5 ]
  • 7
  • [ 124-38-9 ]
  • [ 162258-89-1 ]
  • [ 5748-42-5 ]
  • 9
  • [ 5748-42-5 ]
  • [ 1315610-20-8 ]
  • 10
  • [ 1451206-24-8 ]
  • [ 5748-42-5 ]
  • [ 1451206-25-9 ]
YieldReaction ConditionsOperation in experiment
63.3% With benzotriazol-1-ol; 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 20.0℃; for 12.0h; [00266] Compound 231: To a mixture of Compound 5G (60 mg, 0.068 iranol), 4~(4-t~ butylphenyl)benzoie acid (17.3 mg, 0.0683 mmoi), EDCI (26.2 mg, 0.137 mmol), HOBt (18.4 mg, 0.137 mmol) in DMF (2,00 mL) was added DIEA (17.6 mg, 0.137 mmol). The mixture was then stirred at room temperature for 12 hrs. When TLC analysis (DCMrMeOH 10: 1, Rf = 0.5) showed the reaction was complete, the mixture was diluted with water, filtered and the filter cake was washed with water, dried to afford Compound 231H (50 mg, yield: 63.3%) as brown solid.
  • 11
  • [ 5748-42-5 ]
  • S-ethyl 4-(4′-tert-butylphenyl)benzothioate [ No CAS ]
  • 12
  • [ 5748-42-5 ]
  • 2-(4'-(tert-butyl)-[1,1'-biphenyl]-4-yl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane [ No CAS ]
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