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[ CAS No. 12107-56-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 12107-56-1
Chemical Structure| 12107-56-1
Structure of 12107-56-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 12107-56-1 ]

CAS No. :12107-56-1 MDL No. :MFCD00012412
Formula : C8H12Cl2Pd Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W :285.51 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 12107-56-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.21
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 4.76
Log Po/w (WLOGP) : 4.05
Log Po/w (MLOGP) : 3.27
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 2.87

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00703 mg/ml ; 0.0000246 mol/l
Class : Moderately soluble
Log S (Ali) : -4.49
Solubility : 0.00922 mg/ml ; 0.0000323 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -1.1
Solubility : 22.5 mg/ml ; 0.0789 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.97

Safety of [ 12107-56-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340+P312-P305+P351+P338-P332+P313-P337+P313-P403+P233-P405-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 12107-56-1 ]

* 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.

  • Upstream synthesis route of [ 12107-56-1 ]
  • Downstream synthetic route of [ 12107-56-1 ]

[ 12107-56-1 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 12107-56-1 ]
  • [ 74-85-1 ]
  • [ 124-38-9 ]
  • [ 367-05-5 ]
  • [ 23743-26-2 ]
  • [ 7446-81-3 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 54, p. 10907 - 10909
  • 2
  • [ 12150-46-8 ]
  • [ 12107-56-1 ]
  • [ 72287-26-4 ]
Reference: [1] Polyhedron, 1993, vol. 12, p. 721 - 730
  • 3
  • [ 12107-56-1 ]
  • [ 7688-25-7 ]
  • [ 29964-62-3 ]
Reference: [1] Polyhedron, 1993, vol. 12, p. 721 - 730
  • 4
  • [ 1552-12-1 ]
  • [ 12107-56-1 ]
Reference: [1] RSC Advances, 2014, vol. 4, # 97, p. 54775 - 54787
[2] Zeitschrift fur Anorganische und Allgemeine Chemie, 2018, vol. 644, # 14, p. 763 - 774
  • 5
  • [ 5259-72-3 ]
  • [ 12107-56-1 ]
Reference: [1] Journal of Molecular Catalysis A: Chemical, 2006, vol. 257, # 1-2, p. 67 - 72
  • 6
  • [ 1042309-89-6 ]
  • [ 12107-56-1 ]
Reference: [1] Organometallics, 2008, vol. 27, # 15, p. 3978 - 3985
  • 7
  • [ 865-49-6 ]
  • [ 5259-72-3 ]
  • [ 12107-56-1 ]
  • [ 1042309-89-6 ]
Reference: [1] Organometallics, 2008, vol. 27, # 15, p. 3978 - 3985
  • 8
  • [ 15617-18-2 ]
  • [ 5259-72-3 ]
  • [ 12107-56-1 ]
Reference: [1] European Journal of Inorganic Chemistry, 2008, # 28, p. 4440 - 4447
  • 9
  • [ 12107-56-1 ]
  • [ 12080-32-9 ]
  • [ 53761-88-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 1, p. 139 - 145
  • 10
  • [ 12107-56-1 ]
  • [ 12080-32-9 ]
  • [ 53761-88-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 1, p. 139 - 145
  • 11
  • [ 14104-20-2 ]
  • [ 12107-56-1 ]
  • [ 67-64-1 ]
  • [ 7647-14-5 ]
  • [ 12080-32-9 ]
  • [ 53761-88-9 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 2004, vol. 77, # 1, p. 139 - 145
  • 12
  • [ 12107-56-1 ]
  • [ 166330-10-5 ]
  • [ 205319-06-8 ]
Reference: [1] Chemical Communications, 2013, vol. 49, # 62, p. 7010 - 7012
[2] Organometallics, 2006, vol. 25, # 13, p. 3102 - 3104
  • 13
  • [ 12107-56-1 ]
  • [ 932710-63-9 ]
  • [ 887919-35-9 ]
YieldReaction ConditionsOperation in experiment
97% at 20℃; for 16 h; Inert atmosphere To a 500 mL reaction was added 10 g (1,5-cyclooctadiene) palladium dichloride, the reaction flask was replaced with a nitrogen atmosphere,19.6 g of di-tert-butyl-4-dimethylaminophenylphosphine prepared in Example 1 and 200 mL of anhydrous tetrahydrofuran were added, and the mixture was stirred at room temperature for 16 hours,There is a solid precipitation,Filtration and drying gave a pale yellow powder product bis (di-tert-butyl-4-dimethylaminophenylphosphine) palladium chloride 24. 1 g,The yield was 97percent (yield based on (1,5-cyclooctadiene) palladium dichloride)The purity of the product was 99.8percent by XY-1A intelligent element analyzer.
Reference: [1] Patent: CN105237568, 2017, B, . Location in patent: Paragraph 0064-0066
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