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[ CAS No. 1807758-81-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 1807758-81-1
Chemical Structure| 1807758-81-1
Structure of 1807758-81-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 1807758-81-1 ]

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Alternatived Products of [ 1807758-81-1 ]

Product Details of [ 1807758-81-1 ]

CAS No. :1807758-81-1 MDL No. :MFCD32708524
Formula : C15H12ClN3O Boiling Point : -
Linear Structure Formula :- InChI Key :RMRVZWMKRCLSFX-UHFFFAOYSA-N
M.W : 285.73 Pubchem ID :146018038
Synonyms :

Calculated chemistry of [ 1807758-81-1 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 17
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 80.9
TPSA : 64.08 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -5.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 3.82
Log Po/w (WLOGP) : 4.33
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 3.04
Consensus Log Po/w : 3.23

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.45
Solubility : 0.0102 mg/ml ; 0.0000356 mol/l
Class : Moderately soluble
Log S (Ali) : -4.86
Solubility : 0.00394 mg/ml ; 0.0000138 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.58
Solubility : 0.0000757 mg/ml ; 0.000000265 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.89

Safety of [ 1807758-81-1 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313-P362 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 1807758-81-1 ]

* 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.

  • Downstream synthetic route of [ 1807758-81-1 ]

[ 1807758-81-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 75190-55-5 ]
  • [ 26086-60-2 ]
  • [ 1807758-81-1 ]
YieldReaction ConditionsOperation in experiment
With triphenylphosphine In 1,4-dioxane at 80℃; for 1h; (b) Synthesis of 4-((5-Phenyloxazol-2-yl)amino)phenol (3) General procedure: The resulting compound 2-azido-1-phenylethan-1-one (0.31 g,1.91 mmol) was dissolved in 10 mL of 1,4-dioxane. The triphenylphosphine (0.55 g, 2.09 mmol) and 4-hydroxy phenylisothiocyanate (0.26 g, 1.74 mmol) were added at room temperature,and the mixture was refluxed at 80 °C for 1 h. After the reaction was completed, the reaction mixture was diluted with 10 mL of ethyl acetate, washed with water, dried over anhydrous magnesium sulfate, and concentrated under a reduced pressure. The residues were purified using silica gel column chromatography (hexane : ethyl acetate=2 : 1) to obtain thefinal product 3 (0.25 g, 56%).
  • 2
  • [ CAS Unavailable ]
  • [ 1807758-81-1 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: sodium azide / acetone / 2 h / 20 °C 2: triphenylphosphine / 1,4-dioxane / 1 h / 80 °C
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