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[ CAS No. 34372-72-0 ] {[proInfo.proName]}

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Chemical Structure| 34372-72-0
Chemical Structure| 34372-72-0
Structure of 34372-72-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 34372-72-0 ]

CAS No. :34372-72-0 MDL No. :MFCD00100991
Formula : C38H34N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :DXYZIGZCEVJFIX-UHFFFAOYSA-N
M.W : 566.69 Pubchem ID :118663
Synonyms :

Calculated chemistry of [ 34372-72-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 43
Num. arom. heavy atoms : 30
Fraction Csp3 : 0.18
Num. rotatable bonds : 8
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 171.7
TPSA : 42.01 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.97
Log Po/w (XLOGP3) : 8.1
Log Po/w (WLOGP) : 7.9
Log Po/w (MLOGP) : 5.59
Log Po/w (SILICOS-IT) : 7.36
Consensus Log Po/w : 6.78

Druglikeness

Lipinski : 2.0
Ghose : None
Veber : 0.0
Egan : 1.0
Muegge : 1.0
Bioavailability Score : 0.17

Water Solubility

Log S (ESOL) : -8.44
Solubility : 0.00000204 mg/ml ; 0.0000000036 mol/l
Class : Poorly soluble
Log S (Ali) : -8.84
Solubility : 0.000000821 mg/ml ; 0.0000000014 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -13.18
Solubility : 0.0 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 5.33

Safety of [ 34372-72-0 ]

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 [ 34372-72-0 ]

* 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 [ 34372-72-0 ]

[ 34372-72-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2797-28-6 ]
  • [ 34372-72-0 ]
  • [ 1953101-60-4 ]
YieldReaction ConditionsOperation in experiment
100% With hydrogenchloride In ethanol; dichloromethane; water at 20℃; for 5h; 5 Example 5 Synthesis of a Carboxylic AcidDerivative (Compound 8) Into a round-bottom flask equipped with a stirring apparatus, 5.1 g (9.0 mmol) of 2’-(dibenzylamino)-6’-(dieth- ylamino)fluoran (Compound 7: produced by Tokyo Chemical Industry Co., Ltd.), 27 mL (27.0 mmol) of 1 mol/L aqueous solution of hydrochloric acid (produced by Wako Pure Chemical Industries, Ltd.), 6.7 g (9.0 mmol) of LiFAI3A (produced by Tosoh Finechem Corp.), 100 mL of ethanol, and 15 mL of dichioromethane were added, and the reaction was carried out at room temperature for 5 hours. After dilution of the reaction solution with dichloromethane, it was washed with water. The solvent was removed from the reaction solution by concentration under reduced pressure to obtain 11.2 g (yield: 100%) of a dark green solid carboxylic acid derivative having a tetrakis(pentafluorophenyl)borate (IV) anion (Compound 8).
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