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[ CAS No. 2687-12-9 ] {[proInfo.proName]}

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Excepted Quantity USD 0.00
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Chemical Structure| 2687-12-9
Chemical Structure| 2687-12-9
Structure of 2687-12-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2687-12-9 ]

CAS No. :2687-12-9 MDL No. :MFCD00000986
Formula : C9H9Cl Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 152.62 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 2687-12-9 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 46.14
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) : -4.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.3
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 2.83
Log Po/w (MLOGP) : 3.47
Log Po/w (SILICOS-IT) : 3.29
Consensus Log Po/w : 3.02

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.13
Solubility : 0.112 mg/ml ; 0.000736 mol/l
Class : Soluble
Log S (Ali) : -2.9
Solubility : 0.191 mg/ml ; 0.00125 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.49
Solubility : 0.0493 mg/ml ; 0.000323 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.87

Safety of [ 2687-12-9 ]

Signal Word:Danger Class:8,6.1
Precautionary Statements:P260-P280-P284-P305+P351+P338-P310 UN#:2922
Hazard Statements:H302-H314-H330-H334 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 2687-12-9 ]

* 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 [ 2687-12-9 ]
  • Downstream synthetic route of [ 2687-12-9 ]

[ 2687-12-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 2687-12-9 ]
  • [ 300-57-2 ]
  • [ 104-65-4 ]
Reference: [1] Chemistry Letters, 1986, p. 1463 - 1466
  • 2
  • [ 141-53-7 ]
  • [ 2687-12-9 ]
  • [ 300-57-2 ]
  • [ 104-65-4 ]
Reference: [1] Chemistry Letters, 1986, p. 1463 - 1466
[2] Chemistry Letters, 1986, p. 1463 - 1466
  • 3
  • [ 2687-12-9 ]
  • [ 936-59-4 ]
YieldReaction ConditionsOperation in experiment
90 %Chromat. With iron(III) chloride; tetraphenylsilane In <i>tert</i>-butyl alcohol at 80℃; for 24 h; In a 25 mL reaction flask, ferric chloride (0.05 mmol), ene 1ag (0.5 mmol), tetraphenyl disilane (2.0 mmol) and tert-butanol (2.0 mL) were added successively to the 25 mL reaction flask.After mixing at room temperature, the reaction mixture was reacted at 80 ° C for 24 h.The reaction was completed, aqueous ammonia (0.5 mL) was added and stirred for 1 h.Then, 5 mL of water was added and extracted with ether (5 mL x 3). The organic phases were combined and the solvent was evaporated under reduced pressure. Column chromatography gave 90percent yield.
Reference: [1] Angewandte Chemie - International Edition, 2017, vol. 56, # 41, p. 12712 - 12717[2] Angew. Chem., 2017, vol. 129, p. 12886 - 12891,6
[3] Patent: CN106748690, 2017, A, . Location in patent: Paragraph 0124; 0125; 0126
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