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[ CAS No. 36216-80-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 36216-80-5
Chemical Structure| 36216-80-5
Chemical Structure| 36216-80-5
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Product Details of [ 36216-80-5 ]

CAS No. :36216-80-5 MDL No. :MFCD03407353
Formula : C7H6N2O Boiling Point : -
Linear Structure Formula :- InChI Key :NLMVYUBGWZWUGB-UHFFFAOYSA-N
M.W : 134.14 Pubchem ID :2779749
Synonyms :

Calculated chemistry of [ 36216-80-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.41
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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.4
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 1.42
Log Po/w (MLOGP) : 1.18
Log Po/w (SILICOS-IT) : 1.23
Consensus Log Po/w : 1.32

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.19
Solubility : 0.857 mg/ml ; 0.00639 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.18 mg/ml ; 0.0088 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.403 mg/ml ; 0.00301 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.37

Safety of [ 36216-80-5 ]

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

Application In Synthesis of [ 36216-80-5 ]

* 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 [ 36216-80-5 ]
  • Downstream synthetic route of [ 36216-80-5 ]

[ 36216-80-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 394-47-8 ]
  • [ 36216-80-5 ]
YieldReaction ConditionsOperation in experiment
27% With potassium <i>tert</i>-butylate; acide acetohydroxamique In N,N-dimethyl-formamide at 20℃; for 5.5 h; Example 1; N-1,2-Benzisoxazol-3-yl-4-(3-phenyl-1,2,4-thiadiazol-5-yl)piperazine-1-carboxamide; (1) 1,2-Benzisoxazol-3-amine; To a solution of acetohydroxamic acid (10.0 g, 133 mmol) in N,N-dimethylformamide (150 ml) was added potassium tert-butoxide (14.9 g, 133 mmol), and the mixture was stirred at room temperature for 30 minutes. 2-Fluorobenzonitrile (18.0 g, 133 mmol) was added thereto, followed by stirring at room temperature for 5 hours. The reaction mixture was poured to water and extracted with ethyl acetate. The extract wase washed with water and dried over anhydrous magnesium sulfate, and the solvent was distilled off under reduced pressure. The residue was recrystallized from hexane to give 4.80 g (27.0percent) of the desired product as a solid. 1H-NMR (CDCl3) δ; 4.43 (2H, br s), 7.23 - 7.28 (1H, m), 7.43 (1H, d, J = 9.3 Hz), 7.50 - 7.56 (2H, m).
Reference: [1] Patent: EP1813606, 2007, A1, . Location in patent: Page/Page column 24
[2] Journal of Organic Chemistry, 2000, vol. 65, # 10, p. 2924 - 2932
[3] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1293 - 1298
[4] Patent: EP2460799, 2012, A1,
[5] Bioorganic and Medicinal Chemistry, 2015, vol. 23, # 18, p. 6157 - 6165
[6] Patent: WO2008/77188, 2008, A1,
  • 2
  • [ 546-88-3 ]
  • [ 394-47-8 ]
  • [ 36216-80-5 ]
YieldReaction ConditionsOperation in experiment
53.7% With potassium carbonate In N,N-dimethyl-formamide at 80℃; 2- fluorobenzonitrile (6.1g, 50.0mmol), acetohydroxamic acid (5.6g, 75.0mmol) and potassium carbonate (10.4g, 75mmol) was dissolved in DMF (40mL), the mixture was stirred overnight and heated to 80 .With ethyl acetate (100mL × 2) and extracted.The combined organic phases were washed with water (100 mL × 2), saturated brine (100 mL), dried over anhydrous sodium sulfate.Filtered, and the solvent was evaporated under reduced pressure and the crude product purified by column chromatography (petroleum ether / ethyl acetate (v / v) = 4/1), as a white solid (3.6g, 53.7percent).
Reference: [1] Tetrahedron Letters, 1996, vol. 37, # 17, p. 2885 - 2886
[2] Patent: CN104530046, 2016, B, . Location in patent: Paragraph 0202; 0203; 0204; 0205
  • 3
  • [ 126940-09-8 ]
  • [ 36216-80-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1989, vol. 26, p. 1293 - 1298
[2] Patent: EP2460799, 2012, A1, . Location in patent: Page/Page column 31
[3] Patent: WO2003/97616, 2003, A1, . Location in patent: Page/Page column 21
[4] Patent: WO2008/77188, 2008, A1, . Location in patent: Page/Page column 120-121
  • 4
  • [ 107-29-9 ]
  • [ 394-47-8 ]
  • [ 36216-80-5 ]
Reference: [1] Patent: WO2005/89753, 2005, A2, . Location in patent: Page/Page column 28
  • 5
  • [ 394-47-8 ]
  • [ 36216-80-5 ]
Reference: [1] Green Chemistry, 2013, vol. 15, # 3, p. 780 - 785
  • 6
  • [ 52561-90-7 ]
  • [ 36216-80-5 ]
Reference: [1] Journal of Heterocyclic Chemistry, 1973, vol. 10, # 6, p. 957 - 961
  • 7
  • [ 81465-85-2 ]
  • [ 36216-80-5 ]
Reference: [1] Angewandte Chemie, 1960, vol. 72, p. 1000
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