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[ CAS No. 873-62-1 ] {[proInfo.proName]}

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Chemical Structure| 873-62-1
Chemical Structure| 873-62-1
Structure of 873-62-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 873-62-1 ]

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Product Details of [ 873-62-1 ]

CAS No. :873-62-1 MDL No. :MFCD00002252
Formula : C7H5NO Boiling Point : -
Linear Structure Formula :- InChI Key :SGHBRHKBCLLVCI-UHFFFAOYSA-N
M.W : 119.12 Pubchem ID :13394
Synonyms :

Calculated chemistry of [ 873-62-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.18
TPSA : 44.02 ?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) : -5.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.2
Log Po/w (XLOGP3) : 1.7
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : 0.79
Log Po/w (SILICOS-IT) : 1.34
Consensus Log Po/w : 1.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.14
Solubility : 0.857 mg/ml ; 0.0072 mol/l
Class : Soluble
Log S (Ali) : -2.24
Solubility : 0.686 mg/ml ; 0.00576 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.86
Solubility : 1.65 mg/ml ; 0.0139 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.03

Safety of [ 873-62-1 ]

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

Application In Synthesis of [ 873-62-1 ]

* 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 [ 873-62-1 ]

[ 873-62-1 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 873-62-1 ]
  • [ 54582-94-4 ]
  • 4-bromo-3-hydroxybenzonitrile [ No CAS ]
  • 2-bromo-3-hydroxybenzonitrile [ No CAS ]
  • [ 189680-06-6 ]
  • 2
  • [ 100-47-0 ]
  • [ 67984-81-0 ]
  • [ 873-62-1 ]
  • [ 4640-29-3 ]
  • [ 19179-36-3 ]
  • 3
  • [ 873-62-1 ]
  • 2-bromo-3-hydroxybenzonitrile [ No CAS ]
  • [ 189680-06-6 ]
  • 5
  • [ 873-62-1 ]
  • [ 189680-06-6 ]
YieldReaction ConditionsOperation in experiment
22% With bromine; acetic acid; at 20℃; for 18.0h; Step 1 : 4-Bromo-3-cyanophenolTo a mixture of 3-cyanophenol (3.2 g, 26.8 mmol) in glacial acetic acid (20 ml) was added a solution of bromine (4.2 g, 23.3 mmol) in acetic acid (5 ml) dropwise over 5 minutes. The mixture was stirred at room temperature for 18 hours. The mixture was filtered. The filtrate was added to water (100 ml) containing a few mg of sodium thiosulfate. The insoluble material was collected and the filter cake was added to warm methanol (15 ml) and was filtered through celite. The filtrate was slowly diluted with water and the precipitate was collected and dried to give the title compound, 183-5C, mp (1.0 g, 22%).
With N-Bromosuccinimide; tetrafluoroboric acid diethyl ether complex; In acetonitrile; at -20 - 20℃; for 5.0h; 3-Hydroxybenzonitrile (2. 0g, 16. [8MMOL)] was dissolved in acetonitrile [(20ML)] and cooled [TO-20C.] [TETRAFLUOROBORIC] acid diethyl ether complex (2. [3ML,] 16. [8MMOL)] followed by N- bromosuccinimide (3. 0g, 16. [8MMOL)] were added and the mixture allowed to warm to ambient temperature. The resulting mixture was stirred for 5 hours, treated with aqueous sodium hydrogen sulfate solution (38%, [10MI)] and extracted with methyl 2-methylpropyl ether (x2). The organic extracts were combined, washed with water (x2) and brine, dried under magnesium sulphate and evaporated in vacuo. The residue was purified by silica gel chromatography eluting with a mixture of methyl 2-methylpropyl ether/dichloromethane (2: 98) to give the title compound (1.58g). MS (ES+) m/e 197 [M- [H]]
  • 6
  • [ 873-62-1 ]
  • [ 34667-88-4 ]
  • C14H7N3O3 [ No CAS ]
  • 7
  • [ 873-62-1 ]
  • [ 58656-98-7 ]
  • tert-butyl 4-(3-cyanophenoxy)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
57% With potassium carbonate; In N,N-dimethyl-formamide; at 130℃; for 1h;Microwave irradiation; Tert-butyl 4-(3-cyanophenoxy)benzoate. To the solution of tert-butyl 4- fluorobenzoate (500 mg, 2.55 mmol) and 3-hydroxybenzonitrile (306 mg, 2.55 mmol) in N,N- dimethylformamide(80 mL) was added potassium carbonate (528 mg, 3.8 mmol), the mixture was stirred at 130 C for 1 hour under microwave. Then evaporated the solvent purified by column chromatography (silica gel, Petroleum ether / ethyl acetate = 10: 1) to give tert-butyl4- (3-cyanophenoxy)benzoate (185 mg, 57%), as oil, 1H-NMR (300 MHz, CD3OD) delta 8.00(m, 2H), 7.56 (m, 2H), 7.43 (m ,2H), 7.05 (m, 2H), 1.59(s, 9H).
57% With potassium carbonate; In N,N-dimethyl-formamide; at 130℃; for 1h;Microwave irradiation; To the solution of <strong>[58656-98-7]ter<strong>[58656-98-7]t-butyl 4-fluorobenzoate</strong></strong> (500 mg, 2.55 mmol) and 3-hydroxybenzonitrile (306 mg, 2.55 mmol) in N,N-dimethylformamide (80 mL) was added potassium carbonate (528 mg, 3.8 mmol), the mixture was stirred at 130 C. for 1 hour under microwave. Then evaporated the solvent purified by column chromatography (silica gel, Petroleum ether/ethyl acetate=10:1) to give tert-butyl-4-(3-cyanophenoxy)benzoate (185 mg, 57%), as oil, 1H-NMR (300 MHz, CD3OD) delta 8.00 (m, 2H), 7.56 (m, 2H), 7.43 (m, 2H), 7.05 (m, 2H), 1.59 (s, 9H).
  • 8
  • [ 2106-50-5 ]
  • [ 873-62-1 ]
  • 3-(3-chloro-4-nitro-phenoxy)-benzonitrile [ No CAS ]
YieldReaction ConditionsOperation in experiment
99% With caesium carbonate; In N,N-dimethyl-formamide; at 120℃; for 1h; Step 1)3-(3- Chloro-4-nitro-phenoxy)-benzonitrile A mixture of <strong>[2106-50-5]2-chloro-4-fluoro-1-nitro-benzene</strong> (15 g, 85 mmol), 3-hydroxybenzonitrile (10.1 g,85 mmol) and Cs2CO3 (30.4 g, 93.5 mmol) in DMF (100 mL) was heated at 120 C for 1 h.EtOAc was added and the mixture was washed with water and brine. The organic layer was dried(Na2SO4), filtered, and evaporated to give 3-(3-chloro-4-nitro-phenoxy)-benzonitrile (23 g, 99%)as a yellow solid.
99% With caesium carbonate; In N,N-dimethyl-formamide; at 120℃; for 1h; A mixture of <strong>[2106-50-5]2-chloro-4-fluoro-1-nitro-benzene</strong> (15 g, 85 mmol), 3-hydroxybenzonitrile (10.1 g, 85 mmol) and Cs2CO3 (30.4 g, 93.5 mmol) in DMF (100 mL) was heated at 120 C for 1 h.EtOAc was added and the mixture was washed with water and brine. The organic layer was dried (Na2SO4), filtered, and evaporated to give 3-(3-chloro-4-nitro-phenoxy)-benzonitrile (23 g, 99%) as a yellow solid.
  • 9
  • [ 2106-50-5 ]
  • [ 873-62-1 ]
  • 3-(4-amino-3-chloro-phenoxy)-benzonitrile [ No CAS ]
  • 10
  • [ 873-62-1 ]
  • [ 84851-56-9 ]
  • methyl 4-(1-(4-cyanophenoxy)ethyl)benzoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
45% With di-isopropyl azodicarboxylate; triphenylphosphine; In tetrahydrofuran; at 20℃; for 12h; Methyl 4-(1-hydroxyethyl)benzoate (540 mg, 3 mmol), 3-hydroxybenzonitrile (360 mg, 3 mmol), triphenylphosphine (1.04 mg, 4 mmol), azodicarboxylic acid diisopropyl ester (800 mg, 4 mmol) in tetrahydrofuran (130 mL) were stirred at 20 C. for 12 hours. Water was added and the mixture was extracted with ethyl acetate (150 mL×3), the combined organic phase was dried by sodium sulfate, then filtered. The filtrate was evaporated in vacuum and the residue was purified by column chromatography (silica gel, petroleum ether/ethyl acetate=3:1) to give methyl 4-(1-(4-cyanophenoxy)ethyl)benzoate (370 mg, 45%) as colorless oil. LRMS (M+H+) m/z: calcd 281.11. found 281.
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