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[ CAS No. 27318-90-7 ] {[proInfo.proName]}

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Chemical Structure| 27318-90-7
Chemical Structure| 27318-90-7
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Product Citations

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Marisa James ; Madelyn R. Shevlin ; Thomas B. Green , et al. DOI:

Abstract: Pyrazino-phenanthroline ligands are commonly used with transition metals as DNA intercalation agents. Herein, we report the characterization of two commonly utilized pyrazino-phenanthroline ligands, dipyrido[3,2-f:2′,3′-h]quinoxaline (dpq) and (benzo[i]dipyrido[3,2-a:2′,3′c]phenazine (dppn), by single-crystal X-ray diffraction. Additionally, the characterization of [Ir(ppy)2(dppn)][PF6], where Hppy = 2-phenylpyridine, by single-crystal X-ray diffraction is described. Both the dpq and dppn ligands crystallize as chloroform solvates where the chloroform molecule occupies the equivalent binding pocket of a metal in metal complexes of these ligands. These pyrazino-phenanthrolines are largely planar, with the dppn ligand displaying a slight twist. When the dppn ligand is coordinated to iridium(III), the dppn ligand on the resulting complex displays a significant degree of bending along the longitudinal direction of the ligand. This iridium (III) complex crystallizes as a CH2Cl2 and Et2O solvate and due to the volatility of these solvents these crystals are only stable for a few seconds outside of the mother liquor. The structures of the free ligands and the [Ir(ppy)2(dppn)][PF6] complex all display extensive π stacking interactions.

Keywords: pyrazino-phenanthroline ; dpq ; dppn ; intercalation ; iridium (III) complex

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Product Details of [ 27318-90-7 ]

CAS No. :27318-90-7 MDL No. :MFCD00014473
Formula : C12H6N2O2 Boiling Point : -
Linear Structure Formula :(O)2(C12H6N2) InChI Key :KCALAFIVPCAXJI-UHFFFAOYSA-N
M.W : 210.19 Pubchem ID :72810
Synonyms :

Calculated chemistry of [ 27318-90-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.13
TPSA : 59.92 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.93
Log Po/w (XLOGP3) : 0.55
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : -0.4
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 1.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.04
Solubility : 1.9 mg/ml ; 0.00902 mol/l
Class : Soluble
Log S (Ali) : -1.38
Solubility : 8.76 mg/ml ; 0.0417 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -4.5
Solubility : 0.00657 mg/ml ; 0.0000313 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 2.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 27318-90-7 ]

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

Application In Synthesis of [ 27318-90-7 ]

* 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 [ 27318-90-7 ]

[ 27318-90-7 ] Synthesis Path-Downstream   1~16

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  • [ 27318-90-7 ]
  • [ 4506-66-5 ]
  • 5,10,15,20-tetrakis(3,5-di-tert-butylphenyl)porphyrin-2,3-dione [ No CAS ]
  • C94H100N10 [ No CAS ]
  • 2
  • [ 27318-90-7 ]
  • [ 4506-66-5 ]
  • C82H94N8O4 [ No CAS ]
  • C100H102N14O2 [ No CAS ]
  • 3
  • [ 27318-90-7 ]
  • [ 613-73-0 ]
  • Naphtho[2,3-f][1,ω]phenanthroline-9,14-dicarbonitrile [ No CAS ]
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  • [ 7474-78-4 ]
  • [ 1037676-42-8 ]
  • 5
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  • [ 4506-66-5 ]
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  • 6
  • [ 27318-90-7 ]
  • [ 171010-00-7 ]
  • [ 4506-66-5 ]
  • [ 171010-12-1 ]
  • 7
  • [ 27318-90-7 ]
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 23351-91-9 ]
  • [Cd(5-bromoisophthalate)(4,5-diazafluoren-9-one)(water)3]*2water [ No CAS ]
  • 8
  • [ 27318-90-7 ]
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 23351-91-9 ]
  • [ 1055875-10-9 ]
  • 9
  • [ 27318-90-7 ]
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 23351-91-9 ]
  • [ 1056148-54-9 ]
  • 10
  • [ 27318-90-7 ]
  • cadmium(II) nitrate tetrhydrate [ No CAS ]
  • [ 23351-91-9 ]
  • [Cd2(5-bromoisophthalate)2(1,10-phenanthroline-5,6-dione)2]n*n(water) [ No CAS ]
  • 11
  • [ 27318-90-7 ]
  • [ 42906-19-4 ]
  • [ 1293911-75-7 ]
  • 12
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  • [ 99970-84-0 ]
  • [ 1413925-97-9 ]
  • 13
  • [ 3314-30-5 ]
  • [ 27318-90-7 ]
  • [ 1444124-50-8 ]
YieldReaction ConditionsOperation in experiment
With ammonium acetate; L-proline; In methanol; at 60℃; for 3h; In a 50 mL round bottom flask 1,10-phenanthroline-5,6-dione (4.7 mmol), 1H-benzimidazole-2-carbaldehyde (5 mmol) and ammonium acetate (10 mmol) were taken in presence of 15 molpercent of L-proline in methanol (20 mL). Then the reaction mixture was stirred at 60 C for 3 h. After completion of the reaction, volume of the reaction mixture was reduced, diluted with water and extracted with ethyl acetate. Organic layer was dried over anhydrous MgSO4 and then solvent was removed under reduced pressure. Crude product was washed with n-hexane and recrystallized from ethanol to obtain the pure product. Anal. Calc. for C20H12N6: C, 71.42; H, 3.59; N, 24.99. Found: C,71.33; H, 3.62; N, 25.05percent;
  • 14
  • [ 27318-90-7 ]
  • [ 4506-66-5 ]
  • [ 176649-65-3 ]
YieldReaction ConditionsOperation in experiment
With potassium carbonate; In ethanol; water; for 0.666667h;Reflux; Inert atmosphere; dadppz was synthesized according to modified method [24]. Briefly, a mixture of 1,10-phenanthroline-5,6-dione (0.252 g, 1.2 mM), 1,2,4,5-benzenetetramine tetrahydrochloride (0.341 g, 1.2 mM), and potassium carbonate (0.331 g, 2.4 mM) in ethanol (50mL) and H2O (5 mL) was refluxed under argon for 40 min. After the reaction mixture was allowed to stand at room temperature, the precipitate was filtered and washed with 10 mL ethanol. The filtrate was evaporated under reduced pressure to 5mL. Upon cooling, a red precipitate was obtained by dropwise addition of water. ES-MS (CH3CN, m/z): 313.3 [M + 1]+.
  • 15
  • [ 27318-90-7 ]
  • [ 4506-66-5 ]
  • [ 177528-16-4 ]
  • C60H26N16 [ No CAS ]
YieldReaction ConditionsOperation in experiment
70%; 0.73% In ethanol; for 144h;Inert atmosphere; Reflux; The standard preparation of tatpp according to literature procedures[13,27], was modified as described. BTA (2.0 g, 7.0 mmol) was added to a 200 mL round bottom flask with 4.5 g phendione (21.4 mmol), and 125 mL of dry ethanol. This solution was refluxed under N2 for 6 days without K2CO3, which is usually present during tatpp preparation [13]. The slurry was filtered with a medium porosity fritted funnel and the filter cake was washed with hot ethanol until no color eluted from solvent washings. The cake contains the crude tatpp whereas the filtrate contains the dimer ditatpp.
  • 16
  • [ 27318-90-7 ]
  • [ 68176-57-8 ]
  • [ 1423131-34-3 ]
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