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[ CAS No. 739-58-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 739-58-2
Chemical Structure| 739-58-2
Structure of 739-58-2 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 739-58-2 ]

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Product Details of [ 739-58-2 ]

CAS No. :739-58-2 MDL No. :MFCD00192068
Formula : C20H20NP Boiling Point : -
Linear Structure Formula :- InChI Key :GOEGBJDTWXTPHP-UHFFFAOYSA-N
M.W : 305.35 Pubchem ID :3333592
Synonyms :

Calculated chemistry of [ 739-58-2 ]

Physicochemical Properties

Num. heavy atoms : 22
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.1
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 99.35
TPSA : 16.83 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.04 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.65
Log Po/w (XLOGP3) : 5.81
Log Po/w (WLOGP) : 3.51
Log Po/w (MLOGP) : 4.82
Log Po/w (SILICOS-IT) : 5.11
Consensus Log Po/w : 4.58

Druglikeness

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

Water Solubility

Log S (ESOL) : -5.73
Solubility : 0.000562 mg/ml ; 0.00000184 mol/l
Class : Moderately soluble
Log S (Ali) : -5.93
Solubility : 0.000356 mg/ml ; 0.00000117 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.64
Solubility : 0.00000701 mg/ml ; 0.000000023 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.91

Safety of [ 739-58-2 ]

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 [ 739-58-2 ]

* 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 [ 739-58-2 ]
  • Downstream synthetic route of [ 739-58-2 ]

[ 739-58-2 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 586-77-6 ]
  • [ 1079-66-9 ]
  • [ 739-58-2 ]
YieldReaction ConditionsOperation in experiment
96%
Stage #1: With magnesium In tetrahydrofuran for 10 h; Inert atmosphere; Reflux
Stage #2: With tetrakis(triphenylphosphine) palladium(0) In tetrahydrofuran at 20℃; for 11 h; Reflux; Inert atmosphere
Under nitrogen protection,1L three bottles,From 50 g of 4-bromo-N, N-dimethylaniline,7 g of magnesium turnings and 400 ml of anhydrousTHF to produce Grignard reagent,Refluxed for 10 hours, reduced to room temperature,2.9 g of tetrakis (triphenylphosphine) palladium was added,Stirred for 3 hours,61 g of diphenylphosphonium chloride was added dropwise at room temperature,The reaction was refluxed for 8 hours.And the mixture was added dropwise to the reaction solution under ice-water bath200 mL of saturated aqueous ammonium chloride was quenched,Liquid separation, the organic phase solution,Add methanol crystallization,And filtered to obtain 74 g of white 4- (N, N-dimethylamino) diphenylphosphine benzene,Yield 96percent.
Reference: [1] Patent: CN105859774, 2016, A, . Location in patent: Paragraph 0090; 0091; 0092; 0093
[2] Journal of Organometallic Chemistry, 1999, vol. 575, # 1, p. 63 - 66
[3] Russian Journal of General Chemistry, 2000, vol. 70, # 4, p. 524 - 528
[4] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1974, p. 37 - 41
[5] Chemische Berichte, 1984, vol. 117, # 9, p. 2791 - 2802
[6] Phosphorus and Sulfur and the Related Elements, 1983, vol. 15, p. 165 - 176
[7] Australian Journal of Chemistry, 2003, vol. 56, # 11, p. 1135 - 1139
  • 2
  • [ 797-72-8 ]
  • [ 739-58-2 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 58, p. 14434 - 14438
  • 3
  • [ 121-69-7 ]
  • [ 1079-66-9 ]
  • [ 739-58-2 ]
Reference: [1] Journal of the American Chemical Society, 1967, vol. 89, p. 5235 - 5246
  • 4
  • [ 829-85-6 ]
  • [ 1197-19-9 ]
  • [ 739-58-2 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 35, p. 7540 - 7542
  • 5
  • [ 586-77-6 ]
  • [ 1499-21-4 ]
  • [ 739-58-2 ]
Reference: [1] Chemistry - A European Journal, 2017, vol. 23, # 58, p. 14434 - 14438
  • 6
  • [ 29972-74-5 ]
  • [ 739-58-2 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 2130 - 2133
[2] J. Gen. Chem. USSR (Engl. Transl.), 1966, vol. 36, p. 1265 - 1269[3] Zhurnal Obshchei Khimii, 1966, vol. 36, # 7, p. 1248 - 1254
  • 7
  • [ 29972-74-5 ]
  • [ 739-58-2 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1890, vol. 260, p. 6[2] Chemische Berichte, 1888, vol. 21, p. 1501
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