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[ CAS No. 391906-83-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 391906-83-5
Chemical Structure| 391906-83-5
Chemical Structure| 391906-83-5
Structure of 391906-83-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 391906-83-5 ]

CAS No. :391906-83-5 MDL No. :MFCD20693745
Formula : C11H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :MJTHRNDBNYACBS-UHFFFAOYSA-N
M.W : 186.21 Pubchem ID :11217668
Synonyms :

Calculated chemistry of [ 391906-83-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.16
TPSA : 48.14 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.94
Log Po/w (XLOGP3) : 2.03
Log Po/w (WLOGP) : 2.46
Log Po/w (MLOGP) : 1.53
Log Po/w (SILICOS-IT) : 1.8
Consensus Log Po/w : 1.95

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.78
Solubility : 0.312 mg/ml ; 0.00168 mol/l
Class : Soluble
Log S (Ali) : -2.67
Solubility : 0.399 mg/ml ; 0.00214 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.92
Solubility : 0.0222 mg/ml ; 0.000119 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.31

Safety of [ 391906-83-5 ]

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 [ 391906-83-5 ]

* 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 [ 391906-83-5 ]
  • Downstream synthetic route of [ 391906-83-5 ]

[ 391906-83-5 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 1065607-12-6 ]
  • [ 391906-83-5 ]
YieldReaction ConditionsOperation in experiment
71.4% With hydrogen; sodium acetate In ethanol for 18 h; A 2 L Parr bottle was charged with sodium acetate (28.6 g, 349 mmol), 10percent Pd(OH)2/C (5.0 g, 7.12 mmol) and 3-(2,4-dibromophenoxy)pyridin-2-amine (60 g, 174 mmol) in IL EtOH and placed under 35 psi hydrogen for 18 hours. The reaction was filtered through a plug of celite and then concentrated. The residue was redissolved in CH2Cl2 and washed with aqueous sodium bicarbonate. The organic layer was dried over sodium sulfate, filtered and concentrated. The dark residue was dissolved in EtOAc and charcoal added. The mixture was stirred for 30 minutes then filtered though a plug of celite. The crude material was triturated with 4:1 (EtOAc and hexanes) to afford 3-phenoxypyridin-2- amine (23.2 g, 71.4percent yield).
Reference: [1] Patent: WO2008/118718, 2008, A2, . Location in patent: Page/Page column 43
  • 2
  • [ 54231-35-5 ]
  • [ 391906-83-5 ]
Reference: [1] Synlett, 2001, # 11, p. 1755 - 1758
  • 3
  • [ 16867-03-1 ]
  • [ 391906-83-5 ]
Reference: [1] Patent: WO2008/118718, 2008, A2,
  • 4
  • [ 1435-53-6 ]
  • [ 391906-83-5 ]
Reference: [1] Patent: WO2008/118718, 2008, A2,
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