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[ CAS No. 13122-90-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 13122-90-2
Chemical Structure| 13122-90-2
Structure of 13122-90-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 13122-90-2 ]

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Product Details of [ 13122-90-2 ]

CAS No. :13122-90-2 MDL No. :MFCD00190824
Formula : C23H28N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :NNOBHAOOLCEJBL-OALUTQOASA-N
M.W : 412.48 Pubchem ID :7019052
Synonyms :

Calculated chemistry of [ 13122-90-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 30
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 12
Num. H-bond acceptors : 5.0
Num. H-bond donors : 3.0
Molar Refractivity : 113.25
TPSA : 104.73 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.97
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 2.93
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 3.1
Consensus Log Po/w : 2.74

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.89
Solubility : 0.0536 mg/ml ; 0.00013 mol/l
Class : Soluble
Log S (Ali) : -5.02
Solubility : 0.00395 mg/ml ; 0.00000957 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -6.06
Solubility : 0.000362 mg/ml ; 0.000000877 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.74

Safety of [ 13122-90-2 ]

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 [ 13122-90-2 ]

* 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 [ 13122-90-2 ]

[ 13122-90-2 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 13122-90-2 ]
  • [ 100-39-0 ]
  • [ 16879-80-4 ]
  • 2
  • [ 24424-99-5 ]
  • [ 2577-40-4 ]
  • [ 13122-90-2 ]
YieldReaction ConditionsOperation in experiment
71% With sodium hydroxide; In 1,4-dioxane; water; at 0 - 20℃; for 3.5h; A solution of (Boc) 20 (800 mg, 3.5 mmol) in 1,4-dioxane (5 ML) was added to a cold (0 C) solution OF DI-L-PHE-PHE (1 g, 3.20 mmol) in 1,4-dioxane (6 mL) and 1N NAOH (3.3 mL). The mixture was stirred at 0-5 C FOR 2 hours. Another portion of (BOC) 20 (100 mg) was added and the mixture was stirred for an additional 60 minutes at 0-5 C then at room temperature for 30 minutes. The mixture was then evaporated to dryness. The solid was taken in a mixture of water/EtOAc and pH was adjusted to 2 with 2N HCI. The aqueous layer was extracted 3 times with EtOAc. The combined organic layers were dried with brine and the solvent was evaporated. Some solid was insoluble in a mixture of EtOAc/CHC13 : it was removed by filtration. The desired N Boc-L-Phe-L-Phe 1 was obtained as a white foamy solid (913.7 mg, 2.215 mmol, 71% yield).
  • 3
  • [ 930275-52-8 ]
  • [ 13122-90-2 ]
  • (1-{1-[1-(furan-2-carbonyl)-2-methyl-propylcarbamoyl]-2-phenyl-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 4
  • (2S,3R)-2-amino-1-(furan-2-yl)-3-methylpentan-1-one [ No CAS ]
  • [ 13122-90-2 ]
  • (1-{1-[1-(furan-2-carbonyl)-2-methyl-butylcarbamoyl]-2-phenyl-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 5
  • [ 930275-53-9 ]
  • [ 13122-90-2 ]
  • (1-{1-[1-(furan-2-carbonyl)-3-methyl-butylcarbamoyl]-2-phenyl-ethylcarbamoyl}-2-phenyl-ethyl)-carbamic acid <i>tert</i>-butyl ester [ No CAS ]
  • 6
  • [ 13122-90-2 ]
  • [ 2365-48-2 ]
  • [2-(2-<i>tert</i>-butoxycarbonylamino-3-phenyl-propionylamino)-3-phenyl-propionylsulfanyl]-acetic acid methyl ester [ No CAS ]
  • 9
  • [ 13122-90-2 ]
  • (S)-6-Amino-2-[(S)-2-((S)-2-tert-butoxycarbonylamino-3-phenyl-propionylamino)-3-phenyl-propionylamino]-hexanoic acid methyl ester [ No CAS ]
  • 10
  • [ 13122-90-2 ]
  • 6-<i>tert</i>-butoxycarbonylamino-2-[2-(2-<i>tert</i>-butoxycarbonylamino-3-phenyl-propionylamino)-3-phenyl-propionylamino]-hexanoic acid methyl ester [ No CAS ]
  • 11
  • [ 13122-90-2 ]
  • [ 786709-41-9 ]
  • 12
  • [ 3674-06-4 ]
  • [ 13122-90-2 ]
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