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[ CAS No. 172649-57-9 ] {[proInfo.proName]}

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Chemical Structure| 172649-57-9
Chemical Structure| 172649-57-9
Structure of 172649-57-9 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 172649-57-9 ]

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Product Details of [ 172649-57-9 ]

CAS No. :172649-57-9 MDL No. :MFCD07778417
Formula : C4H4ClNO Boiling Point : -
Linear Structure Formula :- InChI Key :UJLHZLUVPVJDQI-UHFFFAOYSA-N
M.W : 117.53 Pubchem ID :15290880
Synonyms :

Calculated chemistry of [ 172649-57-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 26.27
TPSA : 26.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.76
Log Po/w (WLOGP) : 1.26
Log Po/w (MLOGP) : -0.06
Log Po/w (SILICOS-IT) : 1.88
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.51
Solubility : 3.63 mg/ml ; 0.0309 mol/l
Class : Very soluble
Log S (Ali) : -0.89
Solubility : 15.3 mg/ml ; 0.13 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.73 mg/ml ; 0.00621 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 172649-57-9 ]

Signal Word:Danger Class:8
Precautionary Statements:P210-P261-P264-P270-P271-P280-P302+P352-P304+P340-P305+P351+P338-P310-P330-P332+P313-P362-P370+P378-P403+P233-P403+P235-P405-P501 UN#:3265
Hazard Statements:H302-H315-H318-H335-H227 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 172649-57-9 ]

* 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.

  • Downstream synthetic route of [ 172649-57-9 ]

[ 172649-57-9 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 127232-41-1 ]
  • [ 172649-57-9 ]
YieldReaction ConditionsOperation in experiment
E. 5-(Chloromethyl)oxazole Using the procedure of Example 1Q, but replacing 5-(hydroxymethyl)thiazole with 5-(hydroxymethyl)oxazole provided the desired compound.
With thionyl chloride; In hexane; dichloromethane; at 0℃; for 3.0h;Inert atmosphere; Reflux; [000283] Synthesis of 5-(chloromethyl) oxazole (344): To a stirred solution of compound 343 (800 mg, 8.08 mmol) in CH2C12: n-hexane (1: 1, 10 mL) under argon atmosphere was added thionyl chloride (1.2 mL, 16.16 mmol) at 0 C; heated to reflux and stirred for 3 h. The reaction was monitored by TLC; after completion of the reaction, the reaction mixture was neutralized with saturated NaHCO3 solution (20 mL) and extracted with ether (2 x 20 mL). The combined organic extracts were dried over sodium sulfate, filtered and concentrated in vacuo to obtain the crude compound 344 (700 mg) as colorless syrup. TLC: 40% EtOAc/ hexanes (R 0.5); 1H- NMR (CDC13, 400 MHz): oe 7.89 (s, 1H), 7.10 (s, 1H), 4.62 (s, 2H).
  • 2
  • [ 172649-57-9 ]
  • [ 143-33-9 ]
  • [ 947771-07-5 ]
  • 3
  • [ 172649-57-9 ]
  • diethyl 2-(tert-butoxyformamido)malonate [ No CAS ]
  • diethyl 2-(tert-butoxyformamido)-2-[(5-oxazolyl)methyl]malonate [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium chloride; In diethyl ether; ethanol; hexane; ethyl acetate; mineral oil; 301 mg of a 60% dispersion of sodium hydride in mineral oil were added portionwise to 60 ml of anhydrous ethanol at 0 C. and the resulting suspension was stirred at 0 C. for 5 minutes. 1.88 g of diethyl 2-(tert-butoxyformamido)malonate were added and the mixture was warmed to room temperature. After stirring at room temperature for 10 minutes 805 mg of <strong>[172649-57-9]5-(chloromethyl)oxazole</strong> were added. The mixture was stirred at room temperature for 30 minutes and at 60 C. for 1 hour. The solvent was evaporated and the crude product was dissolved in diethyl ether and washed with water. Sodium chloride was added to the aqueous layer, which was then extracted with diethyl ether. The combined organic layers were dried over magnesium sulphate and the solvent was removed by evaporation. Purification of the residue by chromatography on silica gel using ethyl acetate/hexane (1:2) for the elution gave diethyl 2-(tert-butoxyformamido)-2-[(5-oxazolyl)methyl]malonate, 1H NMR (250 MHz, CDCl3) delta: 1.3 (t,6H), 1.45 (s,9H), 3.75 (s,2H), 4.2 (m,4H), 5.85 (s,1H), 6.8 (s,1H), 7.75 (s,1H).
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