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[ CAS No. 27550-90-9 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Limited Quantity USD 15-60
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Inaccessible (Haz class 6.1), International USD 150+
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Chemical Structure| 27550-90-9
Chemical Structure| 27550-90-9
Structure of 27550-90-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 27550-90-9 ]

CAS No. :27550-90-9 MDL No. :MFCD08444368
Formula : C5H11NO Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 101.15 Pubchem ID :-
Synonyms :

Calculated chemistry of [ 27550-90-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.84
TPSA : 21.26 ?2

Pharmacokinetics

GI absorption : Low
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) : -7.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : -0.14
Log Po/w (WLOGP) : -0.39
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 1.1
Consensus Log Po/w : 0.42

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.38
Solubility : 42.3 mg/ml ; 0.418 mol/l
Class : Very soluble
Log S (Ali) : 0.15
Solubility : 142.0 mg/ml ; 1.4 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.86
Solubility : 13.9 mg/ml ; 0.138 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.61

Safety of [ 27550-90-9 ]

Signal Word:Danger Class:8,3
Precautionary Statements:P501-P240-P210-P233-P243-P241-P242-P264-P280-P370+P378-P303+P361+P353-P301+P330+P331-P363-P304+P340+P310-P305+P351+P338+P310-P403+P235-P405 UN#:2734
Hazard Statements:H314-H226 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 27550-90-9 ]

* 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 [ 27550-90-9 ]

[ 27550-90-9 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 27550-90-9 ]
  • isobutyl chioroformate [ No CAS ]
  • [ 6638-79-5 ]
  • [ 78190-11-1 ]
  • [ 405239-72-7 ]
YieldReaction ConditionsOperation in experiment
In tetrahydrofuran; To a cooled (-15 C. to -20 C.) and stirred solution of <strong>[78190-11-1]1-[(benzyloxy)carbonyl]-3-piperidinecarboxylic acid</strong> (4.0 g, 15.2 mmol) in dry THF (50 mL) including methylmorpholine (2 mL) was added dropwise a solution of isobutyl chioroformate (2.28 g, 16.7 mmol) in THF (10 mL). After the mixture was stirred at the same temperature for 20 min, a solution of N,O-dimethylhydroxylamine hydrochloride (1.63 g, 16.7 mmol) in THF (20 mL) including methylmorpholine (2 mL) was added. The reaction mixture was allowed to warm to room temperature, and then stirred for 16 hrs. The reaction mixture was concentrated under reduced pressure and partitioned between ethyl acetate and water. The separated organic phase was washed with 1N HCl, saturated NaHCO3, and brine, successively. The organic phase was dried over Na2SO4, filtered, and concentrated under reduced pressure to give benzyl 3-[methoxy(methyl)amino]carbonyl)-1-piperidinecarboxylate as a colorless oil (4.7 g, yield; quant.).
  • 2
  • [ 27550-90-9 ]
  • [ 2972-52-3 ]
  • (2,4-dichloropyrimidin-5-yl)(2-methylmorpholino)methanone [ No CAS ]
YieldReaction ConditionsOperation in experiment
90% With N-ethyl-N,N-diisopropylamine; In dichloromethane; at 0℃; for 2h; (a) (2,4-dichloropyrimidin-5-yl')(2-methylmorpholino')methanone (compound 3) Phosphorus pentachloride (128.1 g, 0.615 mol) was added portionwise to a stirred mixture of 2,4-dihydroxypyrimidine-5-carboxylic acid (compound 1) (26.7 g, 171 mmol, Alfa Aesar) in phosphorous oxychloride (122.2 ml_, 1.29 mol) at RT. The reaction mixture was heated to 115 C and stirred overnight. The reaction was cooled to RT and the volatiles were removed under vacuum. The residue was diluted with cyclohexane and filtered. The filtrate was evaporated under reduced pressure to give <strong>[2972-52-3]2,4-dichloropyrimidine-5-carbonyl chloride</strong> (compound 2) as a yellow oil (37.9 g). This material was used in the next step without further purification. A solution of 2-methylmorpholine (Intermediate B) (4.91 g, 48.6 mmol, Enamine) and DIPEA (8.5 ml_, 48.8 mmol) in DCM (60 ml.) was added dropwise over 30 minutes to a stirred solution of <strong>[2972-52-3]2,4-dichloropyrimidine-5-carbonyl chloride</strong> (compound 2) (9.34 g, 44.2 mmol) in DCM (242 ml.) at 0 C. The reaction mixture was stirred for 2 h at 0 C and then quenched with H20. The phases were separated and the organic phase washed with 0.5 M HCI, H20, dried over Na2S04 and then evaporated under reduced pressure. The residue was purified by flash column chromatography (Cyclohexane/EtOAc 6/4 to 4/6) to give desired (2,4- dichloropyrimidin-5-yl)(2-methylmorpholino)methanone (compound 3) as a colourless oil which solidified on standing (11.02 g, 90% yield). It will be appreciated by the skilled artisan that the above reaction may be carried out using 2-methylmorpholine hydrochloride salt (Intermediate B, hydrochloride salt), in which case an extra one equivalent of base (DIPEA) may be used in the reaction. Alternatively, 2-methylmorpholine hydrochloride salt may be converted to 2-methylmorpholine free base by treatment with a suitable base (e.g. DIPEA) prior to being employed in the reaction. MS (+ve ion electrospray): m/z 276 [MH+]
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