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[ CAS No. 27871-49-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 27871-49-4
Chemical Structure| 27871-49-4
Structure of 27871-49-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 27871-49-4 ]

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Product Citations

Product Details of [ 27871-49-4 ]

CAS No. :27871-49-4 MDL No. :MFCD00064265
Formula : C4H8O3 Boiling Point : -
Linear Structure Formula :CH3CH(OH)CO2CH3 InChI Key :LPEKGGXMPWTOCB-VKHMYHEASA-N
M.W : 104.10 Pubchem ID :94386
Synonyms :

Calculated chemistry of [ 27871-49-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 7
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.75
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 23.79
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
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) : -7.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.38
Log Po/w (XLOGP3) : -0.14
Log Po/w (WLOGP) : -0.46
Log Po/w (MLOGP) : -0.39
Log Po/w (SILICOS-IT) : -0.35
Consensus Log Po/w : 0.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.27
Solubility : 56.5 mg/ml ; 0.543 mol/l
Class : Very soluble
Log S (Ali) : -0.38
Solubility : 43.1 mg/ml ; 0.414 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.26
Solubility : 187.0 mg/ml ; 1.8 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.4

Safety of [ 27871-49-4 ]

Signal Word:Danger Class:3
Precautionary Statements:P210-P233-P240-P241-P242-P243-P261-P264-P271-P280-P303+P361+P353-P304+P340+P312-P305+P351+P338-P337+P313-P370+P378-P403+P233-P403+P235-P405-P501 UN#:3272
Hazard Statements:H225-H319-H335 Packing Group:Ⅱ
GHS Pictogram:

Application In Synthesis of [ 27871-49-4 ]

* 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 [ 27871-49-4 ]

[ 27871-49-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 27871-49-4 ]
  • [ 59237-53-5 ]
  • (S)-methyl 6-((1-methoxy-1-oxopropan-2-yl)oxy)-5-nitronicotinate [ No CAS ]
YieldReaction ConditionsOperation in experiment
64% With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 0 - 20℃; for 1.5h;Inert atmosphere; Part I- Synthesis of (S)-methyl6-((1-methoxy-1-oxopropan-2-yl)oxy)-5-nitronicotinate [0248] To methyl (S)-lactate (0.56 g, 5.4 mmol) and methyl 6-chloro-5-nitro-pyridine-3- carboxylate (0.8 g, 3.7 mmol) in anhydrous tetrahydrofuran (15 mL) under nitrogen at 0°C was added l,8-diazabicyclo[5.4.0]undec-7-ene (0.88 mL, 5.9 mmol). The solution quickly turned dark. The reaction mixture was stirred at 0°C for 30 minutes, then allowed to stir at ambient temperature for one hour. A solid precipitated out of solution. Next, the reaction mixture was diluted with ethyl acetate (15 mL), solids were removed by filtration, and the filtrate was concentrated in the presence of silica to provide a crude product, which was purified by column chromatography eluting with a gradient of 10-50percent ethyl acetate in hexanes to provide the title compound (0.68 g, 64percent yield); HPLC retention time Method A: 5.46 minutes (98.9percent pure).
With 1,8-diazabicyclo[5.4.0]undec-7-ene; In tetrahydrofuran; at 0 - 20℃; for 1.5h;Inert atmosphere; Molecular sieve; Part I - Synthesis of (S)-methyl -((l-methoxy-l-oxopropan-2-yl)oxy)-5-nitronicotinate [0362] To methyl (S)-lactate (5.8 g, 55.4 mmol) and methyl 6-chloro-5-nitropyridine-3- carboxylate (10 g, 46 mmol) in anhydrous tetrahydrofuran (100 mL) under nitrogen with activated molecular sieves at 0 °C was added l ,8-diazabicyclo[5.4.0]undec-7-ene (9 mL, 60 mmol). The solution quickly turned dark, was stirred at 0 °C for thirty minutes, then was allowed to stir at ambient temperature for an hour. A solid precipitated out of solution. The solution was diluted with ethyl acetate, solids were filtered off, and then the filtrates were concentrated. The residue was purified by column chromatography eluting with a gradient of 10-50percent ethyl acetate in hexanes to yield the title compound.
  • 2
  • [ 67-56-1 ]
  • sucrose [ No CAS ]
  • [ 530-26-7 ]
  • [ 27871-49-4 ]
  • [ 1663-35-0 ]
  • [ 5837-73-0 ]
  • [ 1186-47-6 ]
  • [ 56-82-6 ]
  • [ 621-63-6 ]
YieldReaction ConditionsOperation in experiment
72% With potassium carbonate; at 160℃; for 16h;Flow reactor; The stainless steel pressure vessel (40 cc, Swagelok) is filled in with the methanol (15.0 g: Sigma-Aldrich, 003e99.8percent) solution of the metal salt (metal ion supply source), and sucroses (0.450 g: Fluka, 003e99.0percent) and catalyst (0.150 g). The reactor is closed and it heats up under the mixing (700 rpm) with 160. In 160 reaction, it makes maintained for 16 hours and the container reaction rapidly is cooled in the cold water after this period as the dipping. Sample from the reaction container was filtered and it analyzed with the HPLC (the Agilent 1200, the Biorad Aminex HPX-87H column, 65, 0.05 M H2SO4, 0.6 ml min-1) and it was the art exhibition ring hexose and dihydroxy acetone (DHA), the methyllactate (ML) using the fixed quantity: and GC (the Agilent 7890 in which the Phenomenex Solgelwax column is comprehended) the glyceraldehyde (GLA), and methyl vinyl glycol rate (MVG, and the methyl 2- hydroxy -3- butenoate) and glycol aldehyde dimethylacetal (GADMA) the fixed quantity.
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