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[ CAS No. 2224-52-4 ] {[proInfo.proName]}

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Chemical Structure| 2224-52-4
Chemical Structure| 2224-52-4
Structure of 2224-52-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 2224-52-4 ]

CAS No. :2224-52-4 MDL No. :MFCD03411276
Formula : C4H5NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :DTETYCNJKAUROO-REOHCLBHSA-N
M.W : 115.09 Pubchem ID :10996998
Synonyms :

Calculated chemistry of [ 2224-52-4 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.5
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 27.82
TPSA : 55.4 Ų

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) : -7.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.72
Log Po/w (XLOGP3) : -0.07
Log Po/w (WLOGP) : -0.74
Log Po/w (MLOGP) : -0.53
Log Po/w (SILICOS-IT) : 0.21
Consensus Log Po/w : -0.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.51
Solubility : 35.6 mg/ml ; 0.309 mol/l
Class : Very soluble
Log S (Ali) : -0.64
Solubility : 26.2 mg/ml ; 0.228 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.38
Solubility : 47.9 mg/ml ; 0.416 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.93

Safety of [ 2224-52-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2224-52-4 ]

* 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.

  • Upstream synthesis route of [ 2224-52-4 ]
  • Downstream synthetic route of [ 2224-52-4 ]

[ 2224-52-4 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 147-85-3 ]
  • [ 2224-52-4 ]
  • [ 13485-59-1 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 4, p. 836 - 844
  • 2
  • [ 67-63-0 ]
  • [ 2224-52-4 ]
  • [ 39613-92-8 ]
YieldReaction ConditionsOperation in experiment
83.2%
Stage #1: With 1-ethyl-3-methylimidazolium hydrogensulfate In toluene at 50℃; for 20 h;
Stage #2: for 0.5 h;
To the reactor was added 4-methyl-2,5-oxazolidinedione (II) (115 g, 1.0 mol), toluene (575 g), 3-methyl-1-ethylimidazolium bisulfate (46 g) and a catalyst strong acid cationic resin (23 g) after mixing evenly adding isopropyl alcohol (72g), after heating and heating to 50 ° C, stirring reaction for 20 hours, After completion of the reaction, the mixture was cooled to room temperature, and the insoluble matter was removed by filtration, After the filtrate is decolorized, dry hydrogen chloride gas is passed under the necessary cooling measures, Until the precipitated solid was not increased, the gas was allowed to stand and stirred for 30 minutes, The precipitated white solid was collected by filtration as a crude product of L-alanine isopropyl ester hydrochloride (I) and recrystallized from isopropanol to give the purified L-alanine isopropyl ester hydrochloride (I) To obtain 139.4 g, the yield was about 83.2percent.
Reference: [1] Patent: CN106518694, 2017, A, . Location in patent: Paragraph 0007; 0013
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