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[ CAS No. 1567373-49-2 ] {[proInfo.proName]}

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Chemical Structure| 1567373-49-2
Chemical Structure| 1567373-49-2
Structure of 1567373-49-2 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1567373-49-2 ]

CAS No. :1567373-49-2 MDL No. :MFCD03094640
Formula : C10H17NSi Boiling Point : -
Linear Structure Formula :- InChI Key :XEJCJGFEJOTOKP-UHFFFAOYSA-N
M.W : 209.07 Pubchem ID :127258867
Synonyms :

Calculated chemistry of [ 1567373-49-2 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.12
TPSA : 47.28 Ų

Pharmacokinetics

GI absorption : High
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) : -5.76 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 2.0
Log Po/w (SILICOS-IT) : 0.97
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.99
Solubility : 0.215 mg/ml ; 0.00103 mol/l
Class : Soluble
Log S (Ali) : -3.2
Solubility : 0.132 mg/ml ; 0.00063 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.31 mg/ml ; 0.00148 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.8

Safety of [ 1567373-49-2 ]

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

Application In Synthesis of [ 1567373-49-2 ]

* 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 [ 1567373-49-2 ]
  • Downstream synthetic route of [ 1567373-49-2 ]

[ 1567373-49-2 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 93-50-5 ]
  • [ 1567373-49-2 ]
YieldReaction ConditionsOperation in experiment
93%
Stage #1: With hydrogenchloride; acetic acid; sodium nitrite In water at 0 - 60℃; for 1.5 h;
Stage #2: With hydrogenchloride; tin(ll) chloride In water at 0℃; for 0.5 h;
General procedure: B. To a suspension of compound 7b (1 .69 g, 10.7 mmol, 1 eq) in concentrated HCl (25 mL) and acetic acid (10 mL) at 0 °C was added a solution of sodium nitrite (740 mg, 10.7 mmol, 1 eq) in water (10 mL) dropwise. The suspension was warmed to 60 °C for 1.5 hrs. The solution was cooled to 0 °C and a solution of SnCl2 (5.32 g, 23.6 mmol, 2.2 eq) in concentrated HCl (25 mL) was added. After 30 minutes, a precipatate was collected by filtration to give compound 7c (2.06 g, 93percent). 1H NMR (DMSO-d6) δ: 9.94 (br. s., 2H), 7.72 (br. s., 1H), 7.07 (s, 1H), 7.00 (s, 2H). 3.85 (s, 3H). Following the procedure described above for Example 7 and substituting the appropriate reagents, starting materials and purification methods known to those skilled in the art, the following intermediates to compounds of the present invention were prepared:
Reference: [1] Patent: WO2014/28805, 2014, A1, . Location in patent: Page/Page column 65; 66
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