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[ CAS No. 41014-43-1 ] {[proInfo.proName]}

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Chemical Structure| 41014-43-1
Chemical Structure| 41014-43-1
Structure of 41014-43-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 41014-43-1 ]

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Product Citations

Product Details of [ 41014-43-1 ]

CAS No. :41014-43-1 MDL No. :MFCD05664964
Formula : C8H6ClNO Boiling Point : No data available
Linear Structure Formula :- InChI Key :ANRDUCQCZKLSGF-UHFFFAOYSA-N
M.W : 167.59 Pubchem ID :2061989
Synonyms :

Calculated chemistry of [ 41014-43-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.12
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.77
TPSA : 26.03 ?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) : -5.6 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.07
Log Po/w (XLOGP3) : 2.43
Log Po/w (WLOGP) : 2.41
Log Po/w (MLOGP) : 1.63
Log Po/w (SILICOS-IT) : 2.85
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.95
Solubility : 0.188 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.403 mg/ml ; 0.0024 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.93
Solubility : 0.0198 mg/ml ; 0.000118 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.38

Safety of [ 41014-43-1 ]

Signal Word:Danger Class:8
Precautionary Statements:P260-P264-P270-P280-P301+P330+P331-P303+P361+P353-P304+P340-P305+P351+P338-P310-P363-P405-P501 UN#:3265
Hazard Statements:H302-H314 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 41014-43-1 ]

* 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 [ 41014-43-1 ]

[ 41014-43-1 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 41014-43-1 ]
  • [ 58287-50-6 ]
  • 2-[2-(4,5-dihydro-1<i>H</i>-imidazol-2-yl)-4-nitro-phenylsulfanylmethyl]-benzooxazole [ No CAS ]
  • 2
  • [ 41014-43-1 ]
  • [ 56313-90-7 ]
  • 3
  • [ 36743-66-5 ]
  • [ 95-55-6 ]
  • [ 41014-43-1 ]
YieldReaction ConditionsOperation in experiment
95% In dichloromethane; at 0 - 20℃; B. To a stirred suspension of 2-aminophenol (365 mg, 3.35 mmol) in dichloromethane (7 mL) at 00C was added compound ethyl 2-chloroacetimidate hydrochloride (798 mg, 5.05 mmol) portion-wise. After 1 hour 25 min. at 00C, the mixture was stirred at ambient temperature overnight. The mixture was filtered through Celite and the filtrate was concentrated. The residue was purified by column (hexanes/EtOAc, 7/3) to afford 2-(chloromethyl)benzoxazole as a pale oil (533 mg, 95%).
86.5% With acetic acid; In dichloromethane; at 0 - 20℃; for 1.41667h; To a solution of 2-aminophenol (3.76 g,34.5 mmol) in methylene chloride at 0 C was added ethyl chloroacetimidate hydrochloride (7.98 g,50.5 mmol). After 85 min, the reaction mixture was allowed to warm to room temperature, while beingstirred overnight. The mixture was filtered over diatomite and concentrated to oil under reducedpressure. The resulting residue was purified by column chromatography on silica gel (petroleumether/acetone, 10:1 v:v) to obtain compound 3 as a white solid (5.00 g, 86.5%). m.p., 152-154 C;MS (+ESI) m/z 168.05 [M + H]+
75% at 0℃; for 6h; General procedure: General Method B: To the solution of substituted 2-aminophenol (1.0 equiv.) or substituted benzene-1, 2-diamine(1.0 equiv.) in DCM (or CH3OH), Int 1 (1.5 equiv.) was added and stirred at 0C overnight. The mixture was filteredwith celite. The filtrate was concentrated, purified by silica gel chromatography (EtOAc:hexane = 1:1) to afford thedesired products.
3.99 g (65%) In ethanol; dichloromethane; Step 1) Preparation of 2-(Chloromethyl)benzoxazole A mixture of o-aminophenol (4.00 g, 36.6 mmol) and ethyl chloroacetimidate hydrochloride (8.68 g, 54.98 mmol) in ethanol (55 mL) was heated at reflux for 18 hours. The reaction mixture was cooled to room temperature and vacuum filtered. The filtrate was concentrated in vacuo, diluted with dichloromethane and filtered again. The methylene chloride filtrate was dried (MgSO4) and concentrated to afford 3.99 g (65%) of product as a brown oil which was used directly in the next step. 1 H NMR (CDCl3): delta7.73 (m, 1H, ArH), 7.56 (m, 1H, ArH), 7.38 (m, 2H, ArH), 4.76 (s, 2H, CH2 Cl).
3.99 g (65%) In ethanol; dichloromethane; Step 1) Preparation of 2-(Chloromethyl)benzoxazole A mixture of o-aminophenol (4.00 g, 36.6 mmol) and ethyl chloroacetimidate hydrochloride (8.68 g, 54.98 mmol) in ethanol (55 mL) was heated at reflux for 18 hours. The reaction mixture was cooled to room temperature and vacuum filtered. The filtrate was concentrated in vacuo, diluted with methylene chloride and filtered again. The methylene chloride filtrate was dried (MgSO4) and concentrated to afford 3.99 g (65%) of product as a brown oil which was used directly in the next step. 1 H NMR (CDCl3): delta7.73 (m, 1H, ArH), 7.56 (m, 1H, ArH), 7.38 (m, 2H, ArH), 4.76 (s, 2H, CH2 Cl).

  • 4
  • [ 123-75-1 ]
  • [ 41014-43-1 ]
  • [ 90298-68-3 ]
  • 5
  • [ 110-91-8 ]
  • [ 41014-43-1 ]
  • [ 90298-67-2 ]
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