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[ CAS No. 5471-63-6 ] {[proInfo.proName]}

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Chemical Structure| 5471-63-6
Chemical Structure| 5471-63-6
Structure of 5471-63-6 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5471-63-6 ]

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Product Details of [ 5471-63-6 ]

CAS No. :5471-63-6 MDL No. :MFCD00005931
Formula : C20H14O Boiling Point : -
Linear Structure Formula :OC(C6H5)C6H4C(C6H5) InChI Key :ZKSVYBRJSMBDMV-UHFFFAOYSA-N
M.W : 270.32 Pubchem ID :21649
Synonyms :
DPBF

Calculated chemistry of [ 5471-63-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 21
Num. arom. heavy atoms : 21
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 87.09
TPSA : 13.14 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.33
Log Po/w (XLOGP3) : 5.56
Log Po/w (WLOGP) : 5.77
Log Po/w (MLOGP) : 4.02
Log Po/w (SILICOS-IT) : 5.54
Consensus Log Po/w : 4.84

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.63
Solubility : 0.000638 mg/ml ; 0.00000236 mol/l
Class : Moderately soluble
Log S (Ali) : -5.6
Solubility : 0.000684 mg/ml ; 0.00000253 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -8.32
Solubility : 0.00000129 mg/ml ; 0.0000000048 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.27

Safety of [ 5471-63-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5471-63-6 ]

* 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 [ 5471-63-6 ]

[ 5471-63-6 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 6903-84-0 ]
  • [ 5471-63-6 ]
  • C28H18N2O5 [ No CAS ]
  • 2
  • [ 5471-63-6 ]
  • [ 13380-67-1 ]
  • 2-(4-bromophenyl)-4,9-diphenyl-3a,4,9,9a-tetrahydro-1H-4,9-epoxybenzo[f]isoindole-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
100% With ethyl acetate; for 0.0333333h; General procedure: A mixture of the appropriate diene (1 mmol), dienophile (1mmol), and EtOAc (2-3 drops) was subjected to hand grindingwith a pestle in a mortar for the time shown in Tables 1 and 2. Almost immediately, the color of the mixture changed from fluorescent-green or yellow to white. The EtOAc was removed undervacuum to afford the pure solid product in quantitative yield. 2-(4-Bromophenyl)-4,9-diphenyl-3a,4,9,9a-tetrahydro-1H-4,9-epoxybenzo[f]isoindole-1,3-dione (5b)White solid; yield: 521 mg (quant); mp 242 C. 1H NMR (500MHz, CDCl3): δ = 8.05 (d, J = 7.5 Hz, 4 H), 7.54 (t, J = 7.5 Hz, 4 H),7.47 (d, J = 7.0 Hz, 2 H), 7.28-7.22 (m, 4 H), 7.05 (dd, J = 3.0, 5.0Hz, 2 H), 6.43 (d, J = 8.5 Hz, 2 H), 4.26 (s, 2 H). 13C NMR (125MHz, CDCl3): δ = 173.0, 144.0, 136.2, 132.1, 130.1, 128.8, 128.7,128.3, 127.9, 127.1, 122.7, 120.8, 90.6, 54.3.
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