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[ CAS No. 1145-98-8 ] {[proInfo.proName]}

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Chemical Structure| 1145-98-8
Chemical Structure| 1145-98-8
Structure of 1145-98-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1145-98-8 ]

CAS No. :1145-98-8 MDL No. :MFCD00054786
Formula : C16H22Si2 Boiling Point : -
Linear Structure Formula :- InChI Key :IIOOIYHUTINYQO-UHFFFAOYSA-N
M.W : 270.52 Pubchem ID :136916
Synonyms :

Calculated chemistry of [ 1145-98-8 ]

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.25
Num. rotatable bonds : 3
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 87.12
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.28
Log Po/w (XLOGP3) : 6.15
Log Po/w (WLOGP) : 3.3
Log Po/w (MLOGP) : 4.92
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 3.93

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -5.69
Solubility : 0.000556 mg/ml ; 0.00000206 mol/l
Class : Moderately soluble
Log S (Ali) : -5.93
Solubility : 0.000316 mg/ml ; 0.00000117 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.67
Solubility : 0.0000577 mg/ml ; 0.000000213 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.92

Safety of [ 1145-98-8 ]

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

Application In Synthesis of [ 1145-98-8 ]

* 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 [ 1145-98-8 ]
  • Downstream synthetic route of [ 1145-98-8 ]

[ 1145-98-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 74-88-4 ]
  • [ 768-32-1 ]
  • [ 1145-98-8 ]
  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 2
  • [ 75-77-4 ]
  • [ 1130-17-2 ]
  • [ 1145-98-8 ]
  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
  • 3
  • [ 100-39-0 ]
  • [ 17938-20-4 ]
  • [ 1145-98-8 ]
  • [ 103-29-7 ]
  • [ 185990-03-8 ]
Reference: [1] European Journal of Inorganic Chemistry, 2013, # 15, p. 2799 - 2806
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[ 1145-98-8 ]

Organosilicon

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[ 1172-76-5 ]

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