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[ CAS No. 63038-27-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 63038-27-7
Chemical Structure| 63038-27-7
Structure of 63038-27-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 63038-27-7 ]

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Product Details of [ 63038-27-7 ]

CAS No. :63038-27-7 MDL No. :MFCD00040604
Formula : C7H16ClNO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HRTQWUHFSXVRPY-NUBCRITNSA-N
M.W : 181.66 Pubchem ID :16217630
Synonyms :
L-tert-Leucine Methyl Ester Hydrochloride
Chemical Name :H-Tle-OMe.HCl

Calculated chemistry of [ 63038-27-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.46
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) : -6.15 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.77
Log Po/w (WLOGP) : 1.33
Log Po/w (MLOGP) : 1.08
Log Po/w (SILICOS-IT) : 0.25
Consensus Log Po/w : 0.89

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.88
Solubility : 2.38 mg/ml ; 0.0131 mol/l
Class : Very soluble
Log S (Ali) : -2.49
Solubility : 0.592 mg/ml ; 0.00326 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.83
Solubility : 26.6 mg/ml ; 0.147 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.67

Safety of [ 63038-27-7 ]

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

Application In Synthesis of [ 63038-27-7 ]

* 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 [ 63038-27-7 ]

[ 63038-27-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 63038-27-7 ]
  • [ 48068-25-3 ]
  • (S)-2-((2S,3R)-2-tert-Butoxycarbonylamino-3-methoxy-butyrylamino)-3,3-dimethyl-butyric acid methyl ester [ No CAS ]
  • 2
  • [ 63038-27-7 ]
  • [ 1206524-85-7 ]
  • 3
  • [ 67-56-1 ]
  • [ 139163-43-2 ]
  • [ 63038-27-7 ]
YieldReaction ConditionsOperation in experiment
With thionyl chloride; at -10 - 20℃; for 16.0h; General procedure: For the synthesis of compounds 2a, 2c-2g, we used slightly modificated known procedure [1]. To a stirred solution of amino acid (32.2mmol) in dry methanol (100mL) was added drop-wise thionyl chloride (64.4mmol). The temperature was kept between-10 and-5C. After complete addition, the reaction was stirred at RT overnight. After 16h, the solution was evaporated to dryness. The product was diluted with EtOAc and collected by filtration. The residue was dried under reduced pressure to give an amino acid methyl ester hydrochloride as white crystalline powder. The yields were higher in all experiments than 80%. Melting point and 1H as well as 13C NMR spectra in D2O were used for characterization of the prepared compounds. The data are in good agreement with literature data [20].
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