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[ CAS No. 1663-45-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1663-45-2
Chemical Structure| 1663-45-2
Structure of 1663-45-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1663-45-2 ]

CAS No. :1663-45-2 MDL No. :MFCD00003047
Formula : C26H24P2 Boiling Point : -
Linear Structure Formula :- InChI Key :QFMZQPDHXULLKC-UHFFFAOYSA-N
M.W : 398.42 Pubchem ID :74267
Synonyms :

Calculated chemistry of [ 1663-45-2 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 24
Fraction Csp3 : 0.08
Num. rotatable bonds : 7
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 127.76
TPSA : 27.18 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -4.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.39
Log Po/w (XLOGP3) : 5.87
Log Po/w (WLOGP) : 5.25
Log Po/w (MLOGP) : 6.69
Log Po/w (SILICOS-IT) : 8.15
Consensus Log Po/w : 6.07

Druglikeness

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

Water Solubility

Log S (ESOL) : -6.18
Solubility : 0.000263 mg/ml ; 0.00000066 mol/l
Class : Poorly soluble
Log S (Ali) : -6.21
Solubility : 0.000244 mg/ml ; 0.000000612 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -10.9
Solubility : 0.000000005 mg/ml ; 0.0 mol/l
Class : Insoluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 5.2

Safety of [ 1663-45-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 1663-45-2 ]

* 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 [ 1663-45-2 ]
  • Downstream synthetic route of [ 1663-45-2 ]

[ 1663-45-2 ] Synthesis Path-Upstream   1~6

  • 1
  • [ 1663-45-2 ]
  • [ 7688-25-7 ]
Reference: [1] Tetrahedron Letters, 1987, vol. 28, # 12, p. 1259 - 1262
[2] Tetrahedron Letters, 1987, vol. 28, # 12, p. 1259 - 1262
  • 2
  • [ 1663-45-2 ]
  • [ 14647-23-5 ]
YieldReaction ConditionsOperation in experiment
95% With acetic acid In water for 10 h; Heating [1,2]-bis(diphenylphosphino)ethane nickel(II) chloride was obtained analogously to known procedure.15 The mixture of commercial NiCl2·2H2O (13.2 g, 0.08 mol) in 40 mL H2O with acetic acid (140 mL) was added to warm solution of 1,2-bis(diphenylphosphino)ethane (31.8 g, 0.08 mol) in acetic acid (570 mL) with stirring. Reaction mixture was allowed to stay for ten hours. Pink-brown crystals were filtered, washed with cold acetic acid and dried in vacuum. Yield: 40.1 g (95percent). Suspension of di-thallium-3,6-di-tert-butyl-catecholate prepared from o−quinone (0.044 g, 0.2 mmol) as it is described below in THF (10 mL), was added to [1,2-bis(diphenylphosphino)ethane]nickel(II) chloride (0.1 g, 0.2 mmol) in THF (40 mL) in evacuated ampoule. Reaction mixture was refluxed for one hour. Solvent was changed to the mixture toluene/CH2Cl2 (~10/1, 50 mL), the mixture was filtered; solution volume was reduced to one half. Dark green solid, formed after cooling, was filtered, washed with light petroleum and dried in vacuum.
Reference: [1] Journal of Chemical Sciences, 2015, vol. 127, # 3, p. 527 - 535
  • 3
  • [ 1663-45-2 ]
  • [ 14647-23-5 ]
Reference: [1] Organometallics, 2014, vol. 33, # 8, p. 2012 - 2018
[2] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1993, # 24, p. 3767 - 3770
[3] Asian Journal of Chemistry, 2013, vol. 25, # 14, p. 7876 - 7878
[4] Organic Process Research and Development, 2003, vol. 7, # 1, p. 10 - 16
[5] ChemCatChem, 2018, vol. 10, # 11, p. 2387 - 2393
  • 4
  • [ 1663-45-2 ]
  • [ 14647-23-5 ]
Reference: [1] Journal of the American Chemical Society, 2001, vol. 123, # 31, p. 7539 - 7552
[2] Inorganica Chimica Acta, 2001, vol. 321, # 1-2, p. 167 - 170
[3] Organometallics, 2003, vol. 22, # 14, p. 2842 - 2850
  • 5
  • [ 29046-78-4 ]
  • [ 1663-45-2 ]
  • [ 14647-23-5 ]
Reference: [1] European Journal of Inorganic Chemistry, 2014, vol. 2014, # 23, p. 3754 - 3762
  • 6
  • [ 1295-35-8 ]
  • [ 124-63-0 ]
  • [ 1663-45-2 ]
  • [ 14647-23-5 ]
  • [ 5259-72-3 ]
Reference: [1] Zeitschrift fuer Anorganische und Allgemeine Chemie, [2] Zeitschrift fuer Anorganische und Allgemeine Chemie, 1989, vol. 570, p. 93 - 101
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