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[ CAS No. 4559-70-0 ] {[proInfo.proName]}

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Chemical Structure| 4559-70-0
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Product Details of [ 4559-70-0 ]

CAS No. :4559-70-0 MDL No. :MFCD00002079
Formula : C12H11OP Boiling Point : -
Linear Structure Formula :- InChI Key :YFPJFKYCVYXDJK-UHFFFAOYSA-N
M.W :202.19 Pubchem ID :6327869
Synonyms :

Calculated chemistry of [ 4559-70-0 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 61.15
TPSA : 40.54 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.01 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.82
Log Po/w (XLOGP3) : 3.56
Log Po/w (WLOGP) : 2.2
Log Po/w (MLOGP) : 2.73
Log Po/w (SILICOS-IT) : 4.57
Consensus Log Po/w : 2.98

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.84
Solubility : 0.0293 mg/ml ; 0.000145 mol/l
Class : Soluble
Log S (Ali) : -4.1
Solubility : 0.0162 mg/ml ; 0.00008 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.94
Solubility : 0.00234 mg/ml ; 0.0000116 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.77

Safety of [ 4559-70-0 ]

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 [ 4559-70-0 ]

* 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.

  • Upstream synthesis route of [ 4559-70-0 ]
  • Downstream synthetic route of [ 4559-70-0 ]

[ 4559-70-0 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 34117-90-3 ]
  • [ 829-85-6 ]
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YieldReaction ConditionsOperation in experiment
45%
Stage #1: at 130℃; for 2 h; Inert atmosphere; Schlenk technique
Stage #2: With potassium hydroxide In diethyl ether; water
Heating a mixture of 2a (495 mg, 2.75 mmol) and Ph2PH (0.48 mL, 2.76 mmol) in the presence of Pd(OAc)2 (0.8 mg, 0.13 molpercent) for 2 h at 130°C led to a viscous blue-green mass. Extraction of the soluble part with diethyl ether and NMR monitoring in C6D6 identified Ph2P-PPh2, Ph2PCl, 3a and an unknown phosphorus compound (31P signals at d 14.9, 82.2, 12.8 and 5.4 ppm, intensity ratio 84:12:2:2). The insoluble hydrochloride part, 615 mg blue-green powder, was treated with aqueous NaOH/Et2O. The ether phase was dried with Na2SO4 and the ether removed in vacuo to give a brownish-yellow viscous mass (220 mg) with a low content of 3a (relative 31P intensity ca. 20percent besides signals of Ph4P2, Ph2PHO and other P compounds). Purification under aerobic conditions by column chromatography on silica gel (ethyl acetate/hexane 95/5percent) and removal of solvent gave 180 mg (45percent) pale yellow solid 2-aminoquinoxaline. Mp: 156°C. 1H NMR (CDCl3) d: 5.03 (vbr s, 2H, NH2), 7.45 (td, 3J = 8.4, 7, 4J = 1.2 Hz, 1H, H-6), 7.61 (td, 3J = 8.4, 7, 4J = 1.2 Hz, 1H, H-7), 7.67 (dd, 3J = 8.4, 4J = 1.2 Hz, 1H, H-8), 7.92 (dd, 3J = 8.4, 4J = 1.2 Hz, 1H, H-5), 8.35 (s, 1H, H-3); these values are in good agreement with the reported data [17]. 13C NMR (CDCl3) d: 125.05 (CH-6), 125.88 (CH-8), 128.83 (CH-5), 137.43 (Cq-4a), 137.78 (CH-3), 130.29 (CH-7), 140.89 (Cq-8a), 151.97 (Cq-2). HRMS (ESI in MeOH): Calc. for C8H7N3 [M+H+] 146.0713; found: 146.0713.
Reference: [1] Polyhedron, 2013, vol. 50, # 1, p. 101 - 111
  • 2
  • [ 4559-70-0 ]
  • [ 1499-21-4 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 2413
[2] Heteroatom Chemistry, 2012, vol. 23, # 2, p. 216 - 222
[3] Journal of the American Chemical Society, 2015, vol. 137, # 2, p. 632 - 635
[4] Angewandte Chemie - International Edition, 2017, vol. 56, # 1, p. 364 - 367[5] Angew. Chem., 2017, vol. 129, p. 370 - 373,4
[6] Organic and Biomolecular Chemistry, 2018, vol. 16, # 22, p. 4065 - 4070
[7] Tetrahedron Letters, 2018, vol. 59, # 31, p. 2965 - 2969
  • 3
  • [ 128-09-6 ]
  • [ 4559-70-0 ]
  • [ 1499-21-4 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 2413
  • 4
  • [ 67-56-1 ]
  • [ 4559-70-0 ]
  • [ 4020-99-9 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 21, p. 1260 - 1261
  • 5
  • [ 109-64-8 ]
  • [ 4559-70-0 ]
  • [ 6737-42-4 ]
Reference: [1] Journal of the American Chemical Society, 2012, vol. 134, # 23, p. 9727 - 9732
  • 6
  • [ 463-49-0 ]
  • [ 829-85-6 ]
  • [ 6737-42-4 ]
  • [ 15383-58-1 ]
  • [ 4559-70-0 ]
  • [ 2741-38-0 ]
Reference: [1] Journal of Organometallic Chemistry, 1991, vol. 409, # 1-2, p. 163 - 170
  • 7
  • [ 139139-81-4 ]
  • [ 4559-70-0 ]
  • [ 5525-40-6 ]
Reference: [1] Journal of Organic Chemistry, 2013, vol. 78, # 16, p. 8176 - 8183
  • 8
  • [ 589-87-7 ]
  • [ 4559-70-0 ]
  • [ 5525-40-6 ]
Reference: [1] Chemistry - A European Journal, 2015, vol. 21, # 13, p. 4962 - 4965
  • 9
  • [ 4559-70-0 ]
  • [ 13885-09-1 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 19, p. 4159 - 4168
  • 10
  • [ 487-68-3 ]
  • [ 4559-70-0 ]
  • [ 75980-60-8 ]
YieldReaction ConditionsOperation in experiment
98%
Stage #1: for 6 h; Green chemistry
Stage #2: at 8 - 20℃; for 5.5 h; Green chemistry
37.61 g of 2,4,6-trimethylbenzaldehyde and 56.17 g of diphenylphosphine oxide were added to a three-necked flask with 450 mL of methylene chloride and stirred,Reaction for 6 hours,The three bottles into a low-temperature water bath to cool to 8 ~ 10 ,Followed by adding 0.2925g ammonium metavanadate (NH4VO3), 37mL H2O2 (30percent),Low temperature reaction 0.5 hours,After placed at room temperature for mixing,Reaction for 5 hours.After the reaction was completed, 5percent Na2S2O3 aqueous solution was added to the filtrate to neutralize the unreacted H2O2,extraction,The organic layer was collected,Washed three times with saturated salt water,Then add anhydrous sodium sulfate in addition to water,Then recrystallized,Suction filtration, drying,A pale yellow powdery solid was obtained,That is TPO products,Yield 98percent.
Reference: [1] Patent: CN106905364, 2017, A, . Location in patent: Paragraph 0030; 0031; 0032; 0033; 0034
  • 11
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  • [ 4559-70-0 ]
  • [ 75980-60-8 ]
YieldReaction ConditionsOperation in experiment
87%
Stage #1: With n-butyllithium In tetrahydrofuran for 0.5 h; Cooling with ice
Stage #2: for 0.5 h;
125 g of diphenylphosphine oxide was dissolved in 2 liters of dry tetrahydrofuran, After cooling the ice bath, slowly drop the equivalent amount of butyllithium, The solution was changed from colorless to reddish brown, and the mixture was stirred for half an hour. 150 g of 1,3,5-trimethyl-2-trichloromethyl-benzene in 1 liter of tetrahydrofuran was slowly added, Solution red brown slowly faded, the reaction continued to stir for half an hour, TLC detection reaction was completed, 2 liters of saturated solution of sodium bicarbonate was added, extracted with 5 liters of ethyl acetate, the organic phase was dried and the solvent was removed by steaming to give (diphenylphosphonio) (trimethylphenyl) methanone product yield 87percent.
Reference: [1] Patent: CN102875598, 2016, B, . Location in patent: Paragraph 0013; 0023; 0024
  • 12
  • [ 4170-90-5 ]
  • [ 4559-70-0 ]
  • [ 75980-60-8 ]
Reference: [1] Patent: CN106496268, 2017, A,
  • 13
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Reference: [1] Tetrahedron, 2004, vol. 60, # 19, p. 4159 - 4168
  • 14
  • [ 4559-70-0 ]
  • [ 240417-00-9 ]
Reference: [1] Tetrahedron, 2004, vol. 60, # 19, p. 4159 - 4168
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