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[ CAS No. 1014-23-9 ] {[proInfo.proName]}

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Chemical Structure| 1014-23-9
Chemical Structure| 1014-23-9
Structure of 1014-23-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 1014-23-9 ]

CAS No. :1014-23-9 MDL No. :MFCD00085148
Formula : C9H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :JJFHVOMPLSSUEC-UHFFFAOYSA-N
M.W : 190.16 Pubchem ID :2737068
Synonyms :

Calculated chemistry of [ 1014-23-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 11
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.76
TPSA : 71.85 ?2

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) : -6.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.62
Log Po/w (XLOGP3) : 1.83
Log Po/w (WLOGP) : 2.25
Log Po/w (MLOGP) : 0.78
Log Po/w (SILICOS-IT) : 0.22
Consensus Log Po/w : 1.34

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.62
Solubility : 0.455 mg/ml ; 0.00239 mol/l
Class : Soluble
Log S (Ali) : -2.96
Solubility : 0.209 mg/ml ; 0.0011 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.138 mg/ml ; 0.000726 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.24

Safety of [ 1014-23-9 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310-P305+P351+P338 UN#:2811
Hazard Statements:H301-H319 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1014-23-9 ]

* 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 [ 1014-23-9 ]

[ 1014-23-9 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1014-23-9 ]
  • [ 1008-95-3 ]
YieldReaction ConditionsOperation in experiment
90% With hydrogenchloride; tin In ethanol; water at 20℃; for 2 h; To a solution of 5-(4-nitro-phenyl)-oxazole (500mg, 2.6mmol) in ethanol (10ml) was added tin (620mg, 5.2mmol), followed by dropwise addition of concentrated hydrochloric acid (ImI) and then the reaction was stirred at room temperature for 2hr. The reaction mixture was filtered and the filtrate evaporated to dryness. The resultant residue was diluted with water (10ml), basified with saturated bicarbonate solution, then extracted with ethyl acetate. The organic layer was separated, washed with water, dried and concentrated to dryness to yield 4-oxazol-5-yl-phenylamine (380mg, 90percent) as solid.
89% With hydrogenchloride; iron In ethanol at 0 - 25℃; for 17 h; [00516] To a solution of 5-(4-nitrophenyl)oxazole (400 mg, 2.10 mmol) in EtOH (5 mL) was added Fe (62 mg, l lmmol) and HCl (2ml,6N) at 0 °C. The reaction was stirred at 0 °C for 1 h and then at 25 °C for 16 h. The solution was diluted with DCM (20 mL) and neutralized with NaHC03 to pH 7 (10 mL x 2), dried (Na2S04), filtered and concentrated in vacuo, the crude product was purified by chromatography (silica, ethyl acetate/petroleum ether =1/1) to afford 4-(oxazol-5-yl)benzenamine (300 mg, 1.87 mmol, 89percent) as a yellow solid. ESI-MS (EI+, m/z): 161.2 [M+H]+.
Reference： [1] Patent: WO2006/123145, 2006, A1, . Location in patent: Page/Page column 66-67
[2] Patent: WO2018/191146, 2018, A1, . Location in patent: Paragraph 00516
[3] Patent: EP1612204, 2006, A1, . Location in patent: Page/Page column 20
  • 2
  • [ 1014-23-9 ]
  • [ 7439-89-6 ]
  • [ 1008-95-3 ]
Reference： [1] Patent: US2004/204386, 2004, A1,
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