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[ CAS No. 14678-05-8 ] {[proInfo.proName]}

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Chemical Structure| 14678-05-8
Chemical Structure| 14678-05-8
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Product Details of [ 14678-05-8 ]

CAS No. :14678-05-8 MDL No. :MFCD00128192
Formula : C3H4N2O Boiling Point : -
Linear Structure Formula :- InChI Key :IAXWZYXUKABJAN-UHFFFAOYSA-N
M.W : 84.08 Pubchem ID :84591
Synonyms :

Calculated chemistry of [ 14678-05-8 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 20.91
TPSA : 52.05 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.85
Log Po/w (XLOGP3) : 0.02
Log Po/w (WLOGP) : 0.26
Log Po/w (MLOGP) : -0.72
Log Po/w (SILICOS-IT) : 0.42
Consensus Log Po/w : 0.17

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.99
Solubility : 8.59 mg/ml ; 0.102 mol/l
Class : Very soluble
Log S (Ali) : -0.67
Solubility : 18.2 mg/ml ; 0.216 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.77
Solubility : 14.3 mg/ml ; 0.17 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.21

Safety of [ 14678-05-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 14678-05-8 ]

* 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 [ 14678-05-8 ]
  • Downstream synthetic route of [ 14678-05-8 ]

[ 14678-05-8 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 1070-71-9 ]
  • [ 14678-05-8 ]
YieldReaction ConditionsOperation in experiment
29.9% With sodium hydroxide; hydroxylamine hydrochloride In methanol; water at 30℃; for 12 h; (3) Isoxazole-5-amine; A mixture of propiolonitrile (1.54 g, 30.2 mmol), hydroxylamine hydrochloride (2.10 g, 30.2 mmol), an aqueous 10percent sodium hydroxide solution (12.1 ml, 30.2 mmol) and methanol (12 ml) was stirred at 30°C for 12 hours. The reaction mixture was extracted with ethyl acetate. The extract was dried over anhydrous magnesium sulfate and the solvent was distilled off under reduced pressure. The residue was purified by silica gel column chromatography (ethyl acetate) to obtain the desired product (760 mg, 29.9percent) as a solid. 1H-NMR (CDCl3) δ; 4.51 (2H, br s), 5.11 (2H, d, J = 2.1 Hz), 7.96 (2H, d, J = 2.1 Hz).
Reference: [1] Patent: EP1813606, 2007, A1, . Location in patent: Page/Page column 89
  • 2
  • [ 60838-50-8 ]
  • [ 7803-49-8 ]
  • [ 14678-05-8 ]
Reference: [1] Patent: WO2006/90143, 2006, A1, . Location in patent: Page/Page column 51-52
  • 3
  • [ 7341-96-0 ]
  • [ 14678-05-8 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1966, vol. 14, # 11, p. 1277 - 1286
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