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[ CAS No. 139243-54-2 ] {[proInfo.proName]}

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Chemical Structure| 139243-54-2
Chemical Structure| 139243-54-2
Structure of 139243-54-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 139243-54-2 ]

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Product Details of [ 139243-54-2 ]

CAS No. :139243-54-2 MDL No. :MFCD12068616
Formula : C5H12ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :YNRQJTGGWNTZLJ-PGMHMLKASA-N
M.W : 153.61 Pubchem ID :53487347
Synonyms :

Calculated chemistry of [ 139243-54-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.8
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 37.11
TPSA : 52.32 ?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) : -7.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 0.34
Log Po/w (WLOGP) : 0.7
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : -0.22
Consensus Log Po/w : 0.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.81
Solubility : 23.9 mg/ml ; 0.155 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 15.3 mg/ml ; 0.0994 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.39
Solubility : 63.3 mg/ml ; 0.412 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 139243-54-2 ]

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

Application In Synthesis of [ 139243-54-2 ]

* 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 [ 139243-54-2 ]

[ 139243-54-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 75-77-4 ]
  • [ 3775-73-3 ]
  • [ 139243-54-2 ]
  • 2
  • [ 67-56-1 ]
  • [ 3775-73-3 ]
  • [ 139243-54-2 ]
YieldReaction ConditionsOperation in experiment
95% With thionyl chloride; at 20℃; (1) (R)-3-aminobutyric acid (70 g, 0.68 mol) was dissolved in methanol (1.0L), the ice-water bath was cooled to T <20 C, the dropwise addition of thionyl chloride (97g, 0.82mol), the end of the reaction, the natural reaction overnight, 40-50 C the reaction solution was concentrated to dry oil 99g, yield 95%.
  • 3
  • [ 3775-73-3 ]
  • [ 139243-54-2 ]
YieldReaction ConditionsOperation in experiment
99.2% With thionyl chloride; In ethanol; at 0 - 30℃;Inert atmosphere; Under nitrogen protection,2000 ml of absolute ethanol and 200.0 g (1.94 mol) of R-3-aminobutyric acid (material II) were charged into a 3 L reactor.Stir well; cool down and control temperature to 0-10 C,509.2 g (4.28 mol, 2.2 N) of thionyl chloride was added dropwise.After the dropwise addition, the temperature is raised to 20 to 30 C, and the reaction is kept overnight.The TLC detected until the material II material point disappeared (developing agent: ethyl acetate: methanol = 2:1).After the reaction was completed, distillation under reduced pressure gave a pale yellow concentrate (322.5 g).Yield: 99.2%.
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[ 139243-54-2 ]

Chemical Structure| 103189-63-5

A753139[ 103189-63-5 ]

(R)-Methyl 3-aminobutanoate

Reason: Free-salt

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