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[ CAS No. 51762-67-5 ] {[proInfo.proName]}

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Chemical Structure| 51762-67-5
Chemical Structure| 51762-67-5
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Product Details of [ 51762-67-5 ]

CAS No. :51762-67-5 MDL No. :MFCD00191558
Formula : C8H3N3O2 Boiling Point : -
Linear Structure Formula :C6H3(CN)2(NO2) InChI Key :UZJZIZFCQFZDHP-UHFFFAOYSA-N
M.W : 173.13 Pubchem ID :162652
Synonyms :

Calculated chemistry of [ 51762-67-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 44.69
TPSA : 93.4 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.88
Log Po/w (XLOGP3) : 0.74
Log Po/w (WLOGP) : 1.34
Log Po/w (MLOGP) : -0.32
Log Po/w (SILICOS-IT) : -0.37
Consensus Log Po/w : 0.45

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.66
Solubility : 3.83 mg/ml ; 0.0221 mol/l
Class : Very soluble
Log S (Ali) : -2.28
Solubility : 0.908 mg/ml ; 0.00524 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.95
Solubility : 1.96 mg/ml ; 0.0113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.05

Safety of [ 51762-67-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P305+P351+P338-P330-P332+P313-P337+P313-P362-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 51762-67-5 ]

* 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 [ 51762-67-5 ]

[ 51762-67-5 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 619-60-3 ]
  • [ 51762-67-5 ]
  • [ 913700-94-4 ]
YieldReaction ConditionsOperation in experiment
96% With potassium carbonate; In dimethyl sulfoxide; at 40℃; for 2h; EXAMPLE 1; a) Synthesis of 3-(4-N,N-dimethylamino-phenoxy)phthalonitrile; To a solution of 3-nitrophthalonitrile (140 g, 0.81 mol) in dry DMSO (2 I), 3-(dimethylamino)phenol (165 g, 1.2 mol) and dry K2CO3 (370 g, 2.68 mol) were added and the suspension stirred and warmed at 400C for 2h. After cooling to room temperature, the reaction mixture was poured in water (5 I) and, after 1 h of EPO <DP n="14"/>stirring, the obtained suspension was filtered. The solid was dissolved in CH2CI2 (650 ml) and washed with NaOH 0.5M (650 ml). The organic phase was treated with charcoal and Na2SO4, filtered and the solvent eliminated at reduced pressure. The residue was finally treated with diisopropyl ether (550 ml) at 35 0C for half an hour, then cooled at 4°C for 48 h and filtered to give 204 g of 3-(4-N1N- dimethylamino-phenoxy)phthalonitrile as a yellow solid (yield:96percent). 1H-NMR (200 MHz, DMSO-d6) delta , ppm 7.83-7.80 (m, 2H), 7.33-7.21 (m, 2H), 6.67 (dd, J = 8.3 Hz, J = 2.3 Hz, 1H), 6.57-6.54 (m, 1 H)1 6.43 (dd, J = 7.9Hz, J = 2.0 Hz, 1 H), 2.93 (s, 6H).13C- NMR (75 MHz, DMSO-d6) delta, ppm 161.12, 155.53, 152.95, 136.57, 131.31 , 128.39, 122.22, 116.38, 116.35, 114.19, 110.39, 107.43, 105.10, 104.35, 40.59. EI-MS m/z 263 [M+].
  • 2
  • [ 51762-67-5 ]
  • [ 125414-41-7 ]
  • Boc-serinol bisphthalonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
70% With potassium carbonate; In dimethyl sulfoxide; at 20℃; for 72h;Product distribution / selectivity; Example 3[0107] To prepare the bis-phthalonitrile used in scheme 2, the nitrogen of serinol was Boc-protected, and the serinol was then reacted with 3-nitrophthalonitrile on a multi-gram scale, to give the desired tethered bis-phthalonitrile, in 70% yieldExample 5[0109] Boc-serinol Bisphthalonitrile. Finely ground K2CO3 (4.32 g, 31.2 mmol,4 equiv.) was added to /V-Boc-serinol (1.45 g, 7.8 mmol, 1 equiv.) in 20 mL DMSO under argon; then 3-nitrophthalonitrile (3.38 g, 19.5 mmol, 2.5 equiv.) was added. The reaction mixture first turned pink, and then orange upon addition of the 3- nitrophthalonitrile. The reaction mixture was stirred at room temperature and monitored periodically by TLC (9:1 benzene:CH3CN). After 72 h, the reaction mixture was partitioned between EtOAc and water. The two layers were separated, and the aqueous layer was extracted 3 times with 50 mL EtOAc. The organic layer from the original partitioning was added to the organic extract. This mixture was then washed twice with 50 mL of saturated NaHCO3, and twice with 50 mL of water, and was then dried over Na2SO4. The solvent was removed at reduced pressure, and the resulting crude orange solid was recrystallized from methanol/water to give 2.43g (70% yield) of a slightly EPO <DP n="32"/>pink/tan solid. [ Rf: 0.25 (9:1 benzene:CH3CN); melting point 167-169C; 1H NMR (200 MHz, CD3CN) delta 7.85-7.4 (m, 6H, ArH), 5.76 (br s, 1 H, NH), 4.39 (s, 5H, (-CH2J2CH-), 1.42 (s, 9H, C(CH3)3).]
  • 3
  • [ 617-05-0 ]
  • [ 51762-67-5 ]
  • ethyl 4-(2,3-dicyanophenoxy)-3-methoxybenzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With potassium carbonate; In N,N-dimethyl-formamide; at 80℃; for 12h;Inert atmosphere; 3-nitrophthalonitrile (3.46 g, 0.02 mol) and <strong>[617-05-0]ethyl 4-hydroxy-3-methoxybenzoate</strong> (5.89 g, 0.03 mol) were dissolvedin anhydrous DMF (60 mL) and anhydrous K2CO3(13.82 g, 0.1 mol) was added in portions during 30 min.The reaction mixture was stirred for 12 h at 80 C. Afterfiltering the reaction mixture, the residue was extractedwith CH2Cl2 and H2O and then was dried by rotaryevaporation. After removal of the solvent, the crude productwas purified by column chromatography using silicagel and CHCl3:MeOH (15:1) as eluent to give 1, a whitesolid. Yield: 6.38 g (99 %). 1H NMR (500 MHz, DMSOd6):d 7.84 (d, 1H, Ar-H), 7.78 (t, 1H, Ar-H), 7.71 (s, 1H,Ar-H), 7.68 (d, 1H, Ar-H), 7.42 (d, 1H, Ar-H), 7.16 (d,1H, Ar-H), 4.37 (m, 2H, -CH2O-), 3.82 (s, 3H, Ar-OCH3), 1.35 (t, 3H, -CH3). 13C NMR (126 MHz, DMSOd6):d 164.36, 158.94, 150.19, 144.73, 135.37, 128.33,127.55, 122.22, 121.60, 120.13, 115.15, 114.97, 113.42,112.60, 103.34, 60.49, 55.57, 13.58. HRMS (EI?): (m/z) = calcd for 322.0953, found: 322.0954.
  • 4
  • [ 32707-89-4 ]
  • [ 51762-67-5 ]
  • C17H8F6N2O [ No CAS ]
  • 5
  • [ 94-26-8 ]
  • [ 51762-67-5 ]
  • [ 557-34-6 ]
  • [ 7732-18-5 ]
  • tetrakis (4-carboxylphenoxy) phthalocyaninezinc [ No CAS ]
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