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[ CAS No. 13126-07-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13126-07-3
Chemical Structure| 13126-07-3
Structure of 13126-07-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 13126-07-3 ]

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Product Details of [ 13126-07-3 ]

CAS No. :13126-07-3 MDL No. :MFCD00026045
Formula : C22H26N2O5S Boiling Point : -
Linear Structure Formula :- InChI Key :VXEXZNQIPZLQBX-OALUTQOASA-N
M.W : 430.52 Pubchem ID :3008149
Synonyms :

Calculated chemistry of [ 13126-07-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.32
Num. rotatable bonds : 14
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 116.0
TPSA : 130.03 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -7.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.46
Log Po/w (XLOGP3) : 2.56
Log Po/w (WLOGP) : 2.69
Log Po/w (MLOGP) : 2.33
Log Po/w (SILICOS-IT) : 3.13
Consensus Log Po/w : 2.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.49
Solubility : 0.138 mg/ml ; 0.000321 mol/l
Class : Soluble
Log S (Ali) : -4.94
Solubility : 0.00496 mg/ml ; 0.0000115 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.14
Solubility : 0.000313 mg/ml ; 0.000000728 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 4.0

Safety of [ 13126-07-3 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313 UN#:
Hazard Statements:H315-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13126-07-3 ]

* 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 [ 13126-07-3 ]

[ 13126-07-3 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 63-68-3 ]
  • [ 1161-13-3 ]
  • [ 13126-07-3 ]
YieldReaction ConditionsOperation in experiment
65% Stage #1: N-Cbz-L-Phe With chloroformic acid ethyl ester; triethylamine In tetrahydrofuran at 0℃; for 0.5h; Green chemistry; Stage #2: L-methionine With water In tetrahydrofuran at 0℃; for 0.5h; Green chemistry; General procedure: To a colorless solution of 150 mg (0.50 mmol) of 5a in 10 mL of THF were added at 0 °C 67 μL (0.70 mmol, 1.4 equiv) of ethyl chloroformateand 209 μL (1.5 mmol, 3.0 equiv) of triethylamine. After stirring at 0 °C for 30 min, a solution of 88 mg (0.75 mmol,1.5 equiv) of 2c in 10 mL of H2O was added at 0 °C to the colorless suspension. The mixture was stirred at 0 °C for 30 min, and concentratedin vacuo. To the residue was added a 1.0 M aqueous HCl solution to adjust to pH 2. The resulted suspension was extracted with 50 mL of EtOAc, washed with 10 mL of brine, anddried over MgSO4. The crude product was chromatographed on silicagel with a 1:1 mixture of hexane and EtOAc containing 1% AcOH to afford 149 mg (75% yield) of Cbz-L-Phe-L-Val-OH 6ac.
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