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[ CAS No. 851768-35-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 851768-35-9
Chemical Structure| 851768-35-9
Chemical Structure| 851768-35-9
Structure of 851768-35-9 * Storage: {[proInfo.prStorage]}
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Product Details of [ 851768-35-9 ]

CAS No. :851768-35-9 MDL No. :MFCD11111683
Formula : C8H8N2O Boiling Point : -
Linear Structure Formula :- InChI Key :WDDYNCREWBOZLG-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :21345397
Synonyms :

Calculated chemistry of [ 851768-35-9 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.38
TPSA : 52.05 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) : -6.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.55
Log Po/w (XLOGP3) : 1.43
Log Po/w (WLOGP) : 1.73
Log Po/w (MLOGP) : 0.84
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.805 mg/ml ; 0.00543 mol/l
Class : Soluble
Log S (Ali) : -2.13
Solubility : 1.1 mg/ml ; 0.00744 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.92
Solubility : 0.177 mg/ml ; 0.0012 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.23

Safety of [ 851768-35-9 ]

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 [ 851768-35-9 ]

* 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 [ 851768-35-9 ]
  • Downstream synthetic route of [ 851768-35-9 ]

[ 851768-35-9 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 63770-48-9 ]
  • [ 851768-35-9 ]
YieldReaction ConditionsOperation in experiment
31% With hydrogenchloride; tin(II) chloride hydrate; acetic acid In water at 100℃; for 1 h; Step 33.3: 3-methylbenzo[d]isoxazol-5-amine To a stirred solution of 3-methyl-5-nitrobenzo[d]isoxazole (Step 33.2) (1.8 g, 10.10 mmol) in AcOH (40 mL) was added a solution of tin(II) chloride dihydrate (6.84 g, 30.3 mmol) in HCl (15 mL, 494 mmol). The reaction mixture was stirred for 1 hr at 100° C., quenched with a saturated aq. NaHCO3 solution, diluted with water, and extracted with CH2Cl2. The combined organic layers were washed once with a saturated aq. NH4Cl solution, dried over Na2SO4 and evaporated. The crude material was purified by silica gel column chromatography (hexane/EtOAc 20-50) to afford the title product (458 mg, 3.09 mmol, 31percent yield) as a pink solid. tR: 0.50 min (LC-MS 2); ESI-MS: 149 [M+H]+ (LC-MS 2); Rf=0.45 (hexane/EtOAc 1:1).
31% With tin(II) chloride dihdyrate In acetic acid at 100℃; for 1 h; To a stirred solution of 3-methyl-5-nitrobenzo[d]isoxazole (Step 33.2) (1.8 g, 10.10 mmol) in AcOH (40 mL) was added a solution of tin(ll) chloride dihydrate (6.84 g, 30.3 mmol) in HCI (15mL, 494 mmol). The reaction mixture was stirred for 1 hr at 100 00 quenched with a saturated aq. NaHCO3 solution, diluted with water, and extracted with CH2CI2. The combined organic layers were washed once with a saturated aq. NH4CI solution, dried over Na2504 and evaporated. The crude material was purified by silica gel column chromatography (hexane/EtOAc 20-50) to afford the title product (458 mg, 3.09 mmol, 31 percent yield) as a pinksolid. tR. 0.50 mm (LC-MS 2); ESl-MS: 149 [M+H] (LC-MS 2); R= 0.45 (hexane/EtOAc 1:1).
Reference: [1] Patent: US2014/349990, 2014, A1, . Location in patent: Paragraph 0625; 0626
[2] Patent: WO2014/191896, 2014, A1, . Location in patent: Page/Page column 125
  • 2
  • [ 1450-76-6 ]
  • [ 851768-35-9 ]
Reference: [1] Patent: US2014/349990, 2014, A1,
[2] Patent: WO2014/191896, 2014, A1,
  • 3
  • [ 1247949-39-8 ]
  • [ 851768-35-9 ]
Reference: [1] Patent: US2014/349990, 2014, A1,
[2] Patent: WO2014/191896, 2014, A1,
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