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[ CAS No. 102877-78-1 ] {[proInfo.proName]}

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Chemical Structure| 102877-78-1
Chemical Structure| 102877-78-1
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Quality Control of [ 102877-78-1 ]

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Product Details of [ 102877-78-1 ]

CAS No. :102877-78-1 MDL No. :MFCD06825431
Formula : C11H10N2O Boiling Point : No data available
Linear Structure Formula :- InChI Key :IHAFMSZIVGDZTC-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :11564589
Synonyms :

Calculated chemistry of [ 102877-78-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.16
TPSA : 48.14 ?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) : -6.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.13
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.78

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.57
Solubility : 0.504 mg/ml ; 0.00271 mol/l
Class : Soluble
Log S (Ali) : -2.33
Solubility : 0.879 mg/ml ; 0.00472 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0222 mg/ml ; 0.000119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 1.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 102877-78-1 ]

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 [ 102877-78-1 ]

* 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 [ 102877-78-1 ]

[ 102877-78-1 ] Synthesis Path-Downstream   1~14

  • 1
  • [ 626-61-9 ]
  • [ 102877-78-1 ]
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  • [ 4783-86-2 ]
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  • 3
  • [ 100-02-7 ]
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  • 5
  • [ 7379-35-3 ]
  • [ 123-30-8 ]
  • [ 102877-78-1 ]
YieldReaction ConditionsOperation in experiment
94% With sodium hydroxide; In dimethyl sulfoxide; at 100℃; for 18h; A solution of 4-chloropyridine hydrochloride (Aldrich, 3.0 g, 20.0 mmol) in dimethyl sulfoxide (40 mL) was treated with 4-aminophenol (Aldrich, 2.1 g, 20.0 mmol) and sodium hydroxide pellets (2.0 g, 50.0 mmol) and the mixture was heated at 100 C. for 18 h. The mixture was cooled to room temperature, poured onto a mixture of ice-water (300 g) and extracted with Et2O (3×150 mL). The combined extracts were washed with brine, dried (MgSO4) and concentrated to give the 4-(4-aminophenoxy)aniline as a pale yellow solid (3.5 g, 94%). 1H NMR (DMSO-d6) delta 8.38 (dd, 2H, J=5.5, 1.5 Hz), 6.83-6.79 (m, 4H), 6.63-6.59 (m, 2H), 5.13 (br s, 2H); MS (ESI+) m/z 187.2 (M+H)+.
67% With sodium hydroxide; In dimethyl sulfoxide; at 100℃; for 16h; Step 1. 4-(Pyridin-4-yloxy) aniline. To a solution of 4-chloropyridine hydrochloride (1.0 g, 6.67 mmol), 4-aminophenol (0.73 g, 6.67 mmol) in 15 niL of DMSO was added NaOH (0.67 g, 16.67 mmol). The reaction mixture was stirred at 100C for 16 hr and cooled to r.t. The resulting mixture was diluted with water and extracted with EtOAc. Combined organic layers were dried over anhydrous Na2S04 and concentrated. The residue was purified by column chromatography to give 4-(pyridin-4-yloxy)aniline (0.83 g, 67% yield) as a pale yellow solid. LC-MS: m/z: 187(M+H)+.
With potassium tert-butylate; In DMF (N,N-dimethyl-formamide); 1,3-dimethyl-3,4,5,6-tetrahydro-2-(1H)pyrimidinone; at 20 - 100℃; for 24h; A solution of 4-aminophenol (15 g, 0.135 [MOL),] 4-chloropyridine hydrochloride (22.5 g, 0.148 [MOL),] and [KOTBU] (45.8 g, 0.404 mol) in DMPU (208 ml) and DMF (52 ml) is stirred at 100 [C] for 24 h, cooled to rt, poured into [H20] (0.6 L), and extracted with AcOEt (150 [ML,] 6x). The combined organic phases are washed with H20 (100 ml, 2x), brine (100 [MI,] 2x), dried [(NA2SO4),] concentrated under reduced pressure, and flash chromatographed (silica gel, 4.5 x 25 cm; [ACOET/HEXANE] = 1: [9-] 3: 7) to give the title compound of Stage 1.1 as a colorless solid : M+H = 187.2 [; 1H-NMR] (400 MHz, DMSO-d6) : 8.37 (d, 6.5 Hz, 2H, pyridinyl), 6.79 (d, 9.5 Hz, 2H, phenyl), 6.78 (d, 9.5 Hz, 2H, pyridinyl) 5.12 (s, 2H, NH2); Rf [(ACOEVCH2C12 =] 3: 7): 0.23 ; m. p. = 165.8-166. 6 C.
  • 6
  • [ 102877-78-1 ]
  • [ 101094-85-3 ]
  • [ 325781-24-6 ]
YieldReaction ConditionsOperation in experiment
40% In butan-1-ol; at 130℃; for 18h; Example 9: Preparation of 1-[4-(4-pyridyloxy)phenylamino]-4-(4-pyridylmethyl)phthalazine [44.1] A mixture of 1-chloro-4-(4-pyridylmethyl)phthalazine (for preparation see Novartis patent WO98/35958, 11.02.98) (0.540 g, 2.11 mmol) and <strong>[102877-78-1]4-(4-aminophenoxy)pyridine</strong> (1.18 g, 6.33 mmol) in anhydrous 1-butanol (8.4 mL) was stirred under argon at 130C for 18h. The reaction mixture was quenched with saturated aqueous potassium carbonate (~50 mL) and then extracted with dichloromethane (3 x 100 mL). The combined organic phases were dried over MgSO4, filtered, and concentrated. Purification by flash column chromatography in 7: 11: 2 v/v acetone-dichloromethane-methanol provided the title compound as an oil (0.340 g, 0.84 mmol, 40% yield). 1H-NMR (DMSO-d6) 9.26 (s, 1H), 8.58 (d, J = 8.3, 1H), 8.41 to 8.44 (m, 4H), 8.10 (d, J = 8.2, 1H), 7.90 to 8.03 (m, 4H), 7.30 (d, J = 5.9, 2H), 7.17 (d, J = 9.2, 2H), 6.91 (d, J = 5.8, 2H), 4.56 (s, 2H); MS ES 406 (M+H)+, calc. 405; TLC (1:7:12 v/v methanol-acetone-dichloromethane) Rf= 0.08.
40% In butan-1-ol; at 130℃; for 18h; EXAMPLE 9 Preparation of 1-[4-(4-pyridyloxy)phenylamino]-4-(4-pyridylmethyl)phthalazine A mixture of 1-chloro-4-(4-pyridylmethyl)phthalazine (for preparation see Novartis patent WO98135958, 11.02.98) (0.540 g, 2.11 mmol) and <strong>[102877-78-1]4-(4-aminophenoxy)pyridine</strong> (1.18 g, 6.33 mmol) in anhydrous 1-butanol (8.4 mL) was stirred under argon at 130 C. for 18 h. The reaction mixture was quenched with saturated aqueous potassium carbonate (~50 mL) and then extracted with dichloromethane (3*100 mL). The combined organic phases were dried over MgSO4, filtered, and concentrated. Purification by flash column chromatography in 7:11:2 v/v acetone-dichloromethane-methanol provided the title compound as an oil (0.340 g, 0.84 mmol, 40% yield). 1H-NMR (DMSO-d6) 9.26 (s, 1H), 8.58 (d, J=8.3, 1H), 8.41 to 8.44 (m, 4H), 8.10 (d, J=8.2, 11H), 7.90 to 8.03 (m, 4H), 7.30 (d, J=5.9, 2H), 7.17 (d, J=9.2, 2H), 6.91 (d, J=5.8, 2H), 4.56 (s, 2H); MS ES 406 (M+H)+, calc. 405; TLC (1:7:12 v/v methanol-acetone-dichloromethane) Rf=0.08.
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  • [ 6160-65-2 ]
  • [ 52024-72-3 ]
  • 8
  • [ 102877-78-1 ]
  • [ 17738-61-3 ]
  • N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-(4-pyridinyloxy)phenyl]ethanediamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
35% With benzotriazol-1-ol; O-(1H-benzotriazol-1-yl)-N,N,N',N'-tetramethyluronium hexafluorophosphate; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20℃; 50 mg (0.19 MMOL) of 10,31. 7 mg (0.17 MMOL) of 2,71 mg of TBTU (0.22 mmol) and 7.8 mg (0.05 mmol) of HOBT were dissolved in dimethylformamide, 0.12 ml (0.68 MMOL) of N-ethyldiisopropylamine was added at room temperature, and the mixture was stirred overnight. The reaction mixture was diluted with water and extracted a number of times with ethyl acetate. The combined organic phases were washed with water, dried using NA2SO4, filtered and evaporated. A little ethyl acetate and n- heptane were added to the residue, and the deposited crystals were filtered off with suction and dried. Yield : 26 mg (35%), beige solid
  • 9
  • [ 2849-93-6 ]
  • [ 102877-78-1 ]
  • N-[4-(pyridine-4-yloxy)phenyl]-1H-benzimidazole-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% 0.064 mmol of benzimidazolecarboxylic acid 41 was dissolved in DMF together with 0.064 mmol of the amine 5a, a solution of TBTU (0.096 MMOL) in DMF, HOBT (0. 026 MMOL) in DMF and 0.32 mmol of DIPEA were added successively, and the mixture was stirred overnight at room temperature. A further 0. 25 eq. of acid was added, and the mixture was stirred for 4 hours. The reaction mixture was diluted with water and extracted a number of times with ethyl acetate. The combined organic phases were washed 2 x with water, dried, filtered and evaporated. Yield : 99%, colourless solid
  • 10
  • [ 39811-14-8 ]
  • [ 102877-78-1 ]
  • N-[4-(pyridine-4-yloxy)phenyl]-5-chloro-1H-benzimidazole-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
75% 0.064 MMOL of benzimidazolecarboxylic acid 4a was dissolved in DMF together with 0.064 mmol of the amine 5a, a solution of TBTU (0.096 MMOI) in DMF, HOBT (0.026 MMOL) in DMF and 0.32 mmol of DIPEA were added successively, and the mixture was stirred at room temperature. After 2.5 hours, 0.2 eq. of acid was added, and the mixture was stirred overnight. After a further addition of 0.16 EQ. of acid, the reaction mixture was diluted with water after 1.5 hours, and the resulting precipitate was filtered off with suction, washed with water and digested with diethyl ether. Yield : 75%, pale-brown solid
  • 11
  • [ 827029-04-9 ]
  • [ 102877-78-1 ]
  • N-[4-chloro-3-(trifluoromethyl)phenyl]-N'-[4-(pyridine-4-yloxy)phenyl]-malonamid [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% With O-benzotriazol-1-yl-N,N,N',N'-bis(tetramethylene)uronium tetrafluoroborate; benzotriazol-1-ol; N-ethyl-N,N-diisopropylamine; In DMF (N,N-dimethyl-formamide); at 20℃; 30 MG (0. 107 MMOL) OF 21, 18.1 mg (0. 097 MMOL) OF 2, 41 mg of TBTU (0.127 MMOL) and 4.5 mg (0.029 MMOL) of HOBT are dissolved in 3 ML DIMETHYLFORMAMIDE, 0.07 ML (0.39 MMOL) of N-ethyldiisopropylamine is added at room temperature, and the mixture is stirred overnight. The reaction mixture is diluted with water and extracted several times with ethyl acetate. The combined organic phases are washed with water, dried over NA2SO4, filtered and evaporated. The residue is put on silica gel and purified by column chromatography (4 G silica gel, eluent : ethyl acetate/n- heptane). Yield : 25 mg (57%), colourless solid.
  • 12
  • [ 102877-78-1 ]
  • [ 2107-39-3 ]
  • N-[4-(pyridine-4-yloxy)phenyl]-5-trifluoromethyl-1H-benzimidazole-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
71.5% 0.064 mmol of BENZIMIDAZOLECARBOXYLIC acid 4b was dissolved in DMF together with 0.064 MMOL of the amine 5a, a solution of TBTU (0.096 MMOL) in DMF, HOBT (0.026 mmol) in DMF and 0.32 mmol of DIPEA were added successively, and the mixture was stirred at room temperature. After 2 hours, A further 0.4 EQ. of acid was added, and the mixture was stirred for 2 hours. The reaction mixture was diluted with water, and the resulting precipitate was filtered off with suction and washed with water. Yield: 71.5%, beige solid
  • 13
  • [ 102877-78-1 ]
  • [ 827042-59-1 ]
  • N-[4-(pyridine-4-yloxy)phenyl]-5-chloro-4-methyl-1H-benzimidazole-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
96% 0.064 mmol of benzimidazolecarboxylic acid 4c was dissolved in DMF together with 0.064 MMO . of the amine 5a, a solution of TBTU (0.096 MMOL) in DMF, HOBT (0.026 MMOL) in DMF and 0.32 mmol of DIPEA were added successively, and the mixture was stirred at room temperature. After 2 hours, 0.3 eq. of acid was added, and the mixture was stirred for 2 hours. After further addition of 0.3 eq. of acid, the reaction mixture was diluted with water after 2 hours, and the resulting precipitate was filtered off with suction, washed with water and digested with diethyl ether and ethyl acetate. Yield : 96%, pale-beige solid
  • 14
  • [ 102877-78-1 ]
  • [ 827042-60-4 ]
  • N-[4-(pyridine-4-yloxy)phenyl]-4-bromo-6-trifluoromethyl-1H-benzimidazole-2-carboxamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% 0.064 MMOL of BENZIMIDAZOLECARBOXYLIC acid 4d was dissolved in DMF together with 0.064 mmol of the amine 5a, a solution of TBTU (0.096 mmol) in DMF, HOBT (0.026 MMOL) in DMF and 0.32 mmol of DIPEA were added successively, and the mixture was stirred at room temperature. After 2 hours, a further 0.2 eq. of acid was added, and the mixture was stirred overnight. The reaction mixture was diluted with water, and the resulting precipitate was filtered off with suction and washed with water. Yield : 68%, pale-beige solid
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; ;