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[ CAS No. 156028-26-1 ] {[proInfo.proName]}

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Chemical Structure| 156028-26-1
Chemical Structure| 156028-26-1
Structure of 156028-26-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 156028-26-1 ]

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Product Details of [ 156028-26-1 ]

CAS No. :156028-26-1 MDL No. :MFCD08056065
Formula : C24H4Cl4O6 Boiling Point : No data available
Linear Structure Formula :- InChI Key :YGRXZLAMYLGXMF-UHFFFAOYSA-N
M.W : 530.10 Pubchem ID :12138167
Synonyms :

Calculated chemistry of [ 156028-26-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 34
Num. arom. heavy atoms : 20
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 127.18
TPSA : 86.74 ?2

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 7.0
Log Po/w (WLOGP) : 6.97
Log Po/w (MLOGP) : 5.5
Log Po/w (SILICOS-IT) : 7.98
Consensus Log Po/w : 5.94

Druglikeness

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

Water Solubility

Log S (ESOL) : -7.97
Solubility : 0.00000566 mg/ml ; 0.0000000107 mol/l
Class : Poorly soluble
Log S (Ali) : -8.64
Solubility : 0.00000122 mg/ml ; 0.0000000023 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.65
Solubility : 0.0000000119 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 4.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.72

Safety of [ 156028-26-1 ]

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 [ 156028-26-1 ]

* 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 [ 156028-26-1 ]

[ 156028-26-1 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 80058-84-0 ]
  • [ 156028-26-1 ]
  • [ 400779-99-9 ]
YieldReaction ConditionsOperation in experiment
80.53% With propionic acid; for 17h;Heating / reflux; 5. N,N'-Bis(4-bromo-2,6-diisopropylphenyl)-1,6,7,12-tetrachloro-3,4,9,10-tetracarboxylic acid diimide 10 g (0.019 mol) of 1,6,7,12-tetrachloroperylene-3,4,9,10-tetracarboxylic dianhydride, 24.16 g (0.094 mol) of <strong>[80058-84-0]4-bromo-2,6-diisopropylaniline</strong> and 250 ml of propionic acid are refluxed for 17 hours under argon in a 500 ml one-necked flask and cooled to room temperature, and the solid formed is subsequently filtered off via a D3 glass frit. The residue is washed in portions with 1 1 of water/methanol (1:3) and dried overnight at 75° C. in a vacuum drying oven. Yield: 15.4 g (80.53percent) of orange-red solid Melting point: >300° C. 1H-NMR spectrum (250 MHz, C2D2Cl4, 25° C.): delta (ppm)=8.68 (s, 4H, H-1), 7.28 (s, 4H, H-2), 2.61 (h, 3J=6.4 Hz, 4H, H-3), 1.18 (d, 3J=4.6 Hz, 24 H, H-4) 13C-NMR spectrum (spin echo experiment, 62.5 MHz, THF-d8, 25° C.): delta (ppm)=162.89 (C=O), 149.59 (arom. q), 136.17 (arom q), 133.80 (arom. CH), 132.72 (arom. q), 130.80 (arom. q), 129.60 (arom. q), 128.27 (arom. CH), 125.34 (arom. q), 124.63 (arom. q), 110.21 (arom. q), 30.09 (CHisopropyl) 24.03 (CH3 isopropyl) FD mass spectrum: m/e (u e0-1)=1001.4 (100percent, M+) (calc.: 1001.98) UV spectrum (CHCl3): lambdamax (epsilon)=427 (11078), 488 (33922), 522 nm (49517 1 mol-1 cm-1) IR spectrum: nu=1704 (nuC=O), 1663 (nuC=O), 1585, 1401, 1356, 1301, 1201, 852 cm-1
  • 2
  • [ 2734-70-5 ]
  • [ 156028-26-1 ]
  • C40H22Cl4N2O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1H-imidazole; at 100℃; for 12h; To a 100 mL flask 1,6,7,12-tetrachloroperylene tetracarboxylic acid dianhydride 530.1 (5.0 g), <strong>[2734-70-5]2,6-dimethoxyaniline</strong> (3.6 g) and imidazole (20 g) were stirred at 100 C for 12 hours. Thereafter, methanol (200 g) was added thereto, and the formed solid was filtered to obtain a compound represented by the following formula (A-4).
  • 3
  • [ 6299-67-8 ]
  • [ 156028-26-1 ]
  • C40H22Cl4N2O8 [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1H-imidazole; at 100℃; for 12h; To a 100 mL flask 1,6,7,12-tetrachloroperylene tetracarboxylic acid dianhydride (5.0 g), <strong>[6299-67-8]2,3-dimethoxyaniline</strong> (3.6 g) and imidazole (20 g) were stirred at 100 C for 12 hours. Thereafter, methanol (200 g) was added thereto, and the formed solid was filtered to obtain a compound represented by the following formula (A-7).
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