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[ CAS No. 3235-82-3 ] {[proInfo.proName]}

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Chemical Structure| 3235-82-3
Chemical Structure| 3235-82-3
Structure of 3235-82-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 3235-82-3 ]

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Product Details of [ 3235-82-3 ]

CAS No. :3235-82-3 MDL No. :MFCD00023375
Formula : C8H15NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :SITMDWHJQROIPF-UHFFFAOYSA-N
M.W : 173.21 Pubchem ID :2734105
Synonyms :

Calculated chemistry of [ 3235-82-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 47.64
TPSA : 38.77 ?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) : -7.23 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.9
Log Po/w (XLOGP3) : 0.18
Log Po/w (WLOGP) : -0.5
Log Po/w (MLOGP) : -0.16
Log Po/w (SILICOS-IT) : 0.82
Consensus Log Po/w : 0.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.76
Solubility : 29.9 mg/ml ; 0.172 mol/l
Class : Very soluble
Log S (Ali) : -0.55
Solubility : 48.6 mg/ml ; 0.28 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.95
Solubility : 19.5 mg/ml ; 0.113 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.71

Safety of [ 3235-82-3 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338-P310 UN#:3265
Hazard Statements:H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 3235-82-3 ]

* 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 [ 3235-82-3 ]

[ 3235-82-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 3235-82-3 ]
  • [ 89531-58-8 ]
YieldReaction ConditionsOperation in experiment
91.7% With hydrogenchloride; In water; at 20℃; for 24h;Heating / reflux; Ethyl 4-morpholinoacetate (1.1 g, 6.3 mmol) was added to 3M hydrochloric acid solution (35 ml), refluxed for 2 hours, stirred for 1 day at a room temperature, and then concentrated under a reduced pressure. The resulting residue was dissolved in methanol and reconcentrated. The resulting solid was suspended in ethylether, filtered and dried under a reduced pressure to give 1.05 g of the titled compound. (Yield 91.7%) NMR (DMSO-d6): 3.3(s, 4H), 3.9(s, 4H), 4.2(s, 2H).
With sodium hydroxide; In ethanol; water; The morpholinoacetic acid used in Example 183.a. was prepared as follows: Ethyl morpholinoacetate (5.0 g) in ethanol (115 mL) was added to a solution of sodium hydroxide (1.27 g) in water (12 mL) and the mixture was allowed to stir for 1 h. The mixture was evaporated, dissolved in water (125 mL), and extracted with ethyl acetate. The aqueous phase was acidified with 10% hydrochloric acid (pH 2) and lyophilized to give a brown oil. The oil was dried under vacuum to yield morpholinoacetic acid hydrochloride, which was used directly for the acylation above.
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