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[ CAS No. 93102-05-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 93102-05-7
Chemical Structure| 93102-05-7
Structure of 93102-05-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 93102-05-7 ]

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Product Details of [ 93102-05-7 ]

CAS No. :93102-05-7 MDL No. :MFCD00674005
Formula : C13H23NOSi Boiling Point : No data available
Linear Structure Formula :- InChI Key :RPZAAFUKDPKTKP-UHFFFAOYSA-N
M.W : 237.41 Pubchem ID :353442
Synonyms :

Calculated chemistry of [ 93102-05-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.54
Num. rotatable bonds : 6
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 72.1
TPSA : 12.47 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.18
Log Po/w (XLOGP3) : 3.54
Log Po/w (WLOGP) : 2.82
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 1.29
Consensus Log Po/w : 2.73

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.42
Solubility : 0.0895 mg/ml ; 0.000377 mol/l
Class : Soluble
Log S (Ali) : -3.49
Solubility : 0.0774 mg/ml ; 0.000326 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.35
Solubility : 0.0107 mg/ml ; 0.0000449 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.51

Safety of [ 93102-05-7 ]

Signal Word:Warning Class:
Precautionary Statements:P501-P202-P210-P201-P264-P280-P302+P352-P370+P378-P308+P313-P337+P313-P305+P351+P338-P362+P364-P332+P313-P403+P235-P405 UN#:
Hazard Statements:H315-H319-H341-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 93102-05-7 ]

* 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 [ 93102-05-7 ]
  • Downstream synthetic route of [ 93102-05-7 ]

[ 93102-05-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 93102-05-7 ]
  • [ 140-88-5 ]
  • [ 5747-92-2 ]
Reference: [1] Synthesis, 2006, # 16, p. 2646 - 2648
[2] Tetrahedron Letters, 2010, vol. 51, # 7, p. 1026 - 1029
[3] Chemistry Letters, 1984, p. 1117 - 1120
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