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[ CAS No. 160885-98-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 160885-98-3
Chemical Structure| 160885-98-3
Structure of 160885-98-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 160885-98-3 ]

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Product Details of [ 160885-98-3 ]

CAS No. :160885-98-3 MDL No. :MFCD00235961
Formula : C20H23NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :MYMGENAMKAPEMT-LJQANCHMSA-N
M.W : 325.40 Pubchem ID :688273
Synonyms :
Chemical Name :Fmoc-Valinol

Calculated chemistry of [ 160885-98-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 24
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.35
Num. rotatable bonds : 7
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 94.18
TPSA : 58.56 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.61 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.25
Log Po/w (XLOGP3) : 3.77
Log Po/w (WLOGP) : 3.54
Log Po/w (MLOGP) : 2.87
Log Po/w (SILICOS-IT) : 3.6
Consensus Log Po/w : 3.41

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.14
Solubility : 0.0235 mg/ml ; 0.0000723 mol/l
Class : Moderately soluble
Log S (Ali) : -4.69
Solubility : 0.0066 mg/ml ; 0.0000203 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.78
Solubility : 0.000541 mg/ml ; 0.00000166 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 3.85

Safety of [ 160885-98-3 ]

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 [ 160885-98-3 ]

* 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 [ 160885-98-3 ]

[ 160885-98-3 ] Synthesis Path-Downstream   1~12

  • 1
  • [ 2026-48-4 ]
  • [ 28920-43-6 ]
  • [ 160885-98-3 ]
YieldReaction ConditionsOperation in experiment
86% In neat (no solvent); at 20℃; for 0.0333333h;Sonication; Irradiation; Green chemistry; General procedure: Amine (1 mmol) and Fmoc-Cl (1.1 mmol) were placed in a glass tube under neat conditions and were sonicated for a suitable time (as indicated in Tables 1, 2 and 3). All reactions were performed in a water bath at room temperature. After completion of the reaction (as indicated by TLC), 5 cm3 of diethyl ether was added to the mixture. The N-Fmoc derivatives were crystallized and were obtained in good to excellent yields. Purification of the product was accomplished by recrystallization from diethyl ether.
  • 2
  • [ 160885-98-3 ]
  • [ 156939-64-9 ]
  • 3
  • [ 84890-99-3 ]
  • [ 160885-98-3 ]
  • 4
  • [ 68858-20-8 ]
  • [ 160885-98-3 ]
YieldReaction ConditionsOperation in experiment
85% General procedure: To a solution of carboxylic acid (10 mmol) in THF (10 mL), DIPEA (11 mmol, 1.42 mL) and 50% T3P in EtOAc (20 mmol, 6.36 mL) were added at 0 C and the solution was stirred for about 10 min. Then aqueous solution of NaBH4 (10 mmol, 388 mg in 0.3 mL of H2O) was added to the reaction mixture at the same temperature and the reaction was allowed to stir till the completion of the reaction as indicated by TLC. After the completion of the reaction, the solvent was evaporated and the crude alcohol was extracted into EtOAc and the organic phase was washed with 5% citric acid (10 mL × 2), 5% Na2CO3 (10 mL × 2), water, and brine solution. The product was isolated after the evaporation of solvent under reduced pressure and dried over anhydrous Na2SO4.
  • 7
  • C25H29NO6 [ No CAS ]
  • [ 160885-98-3 ]
  • 8
  • [ 98-00-0 ]
  • [ 135112-28-6 ]
  • [ 98-68-0 ]
  • [ 160885-98-3 ]
  • N-(2-furfuryl)-N-(4-methoxybenzenesulfonyl)-L-norvalinyl-L-valinol [ No CAS ]
  • 9
  • [ 636-72-6 ]
  • [ 135112-28-6 ]
  • [ 98-68-0 ]
  • [ 160885-98-3 ]
  • N-(2-thienylmethyl)-N-(4-methoxybenzenesulfonyl)-L-norvalinyl-L-valinol [ No CAS ]
  • 10
  • [ 624-95-3 ]
  • [ 135112-28-6 ]
  • [ 98-68-0 ]
  • [ 160885-98-3 ]
  • N-(3,3-dimethylbutyl)-N-(4-methoxybenzenesulfonyl)-L-norvalinyl-L-valinol [ No CAS ]
  • 11
  • [ 135112-28-6 ]
  • [ 98-68-0 ]
  • [ 160885-98-3 ]
  • [ 100-51-6 ]
  • N-benzyl-N-(4-methoxybenzenesulfonyl)-L-norvalinyl-L-valinol [ No CAS ]
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