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[ CAS No. 84000-11-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 84000-11-3
Chemical Structure| 84000-11-3
Structure of 84000-11-3 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 84000-11-3 ]

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Alternatived Products of [ 84000-11-3 ]

Product Details of [ 84000-11-3 ]

CAS No. :84000-11-3 MDL No. :
Formula : C21H23NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :YCXXXPZNQXXRIG-IBGZPJMESA-N
M.W : 353.41 Pubchem ID :978328
Synonyms :

Calculated chemistry of [ 84000-11-3 ]

Physicochemical Properties

Num. heavy atoms : 26
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.33
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 99.69
TPSA : 66.84 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.47 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : 4.2
Log Po/w (WLOGP) : 3.98
Log Po/w (MLOGP) : 3.0
Log Po/w (SILICOS-IT) : 3.11
Consensus Log Po/w : 3.4

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.56
Solubility : 0.00981 mg/ml ; 0.0000278 mol/l
Class : Moderately soluble
Log S (Ali) : -5.31
Solubility : 0.00172 mg/ml ; 0.00000486 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.98
Solubility : 0.00373 mg/ml ; 0.0000105 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.89

Safety of [ 84000-11-3 ]

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 [ 84000-11-3 ]

* 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 [ 84000-11-3 ]

[ 84000-11-3 ] Synthesis Path-Downstream   1~5

  • 1
  • Fmoc-Leu-preloaded Wang resin, deprotected [ No CAS ]
  • [ 35661-40-6 ]
  • [ 86123-10-6 ]
  • [ 103478-58-6 ]
  • Fmoc-Lys(ClZ)-OH [ No CAS ]
  • NH2-Phe-D-Phe-Lys(2-Cl-Z)-N-Me-Val-Leu-OH [ No CAS ]
  • 2
  • [ 29022-11-5 ]
  • [ 68858-20-8 ]
  • C7H16N3OPol [ No CAS ]
  • L-NMeabuFmoc [ No CAS ]
  • [ 103478-58-6 ]
  • [ 71989-31-6 ]
  • C40H73N10O8Pol [ No CAS ]
  • 3
  • [ 29022-11-5 ]
  • C7H16N3OPol [ No CAS ]
  • L-NMeabuFmoc [ No CAS ]
  • [ 71989-35-0 ]
  • [ 103478-58-6 ]
  • [ 71989-31-6 ]
  • C40H73N10O8Pol [ No CAS ]
  • 4
  • [ 29022-11-5 ]
  • C7H16N3OPol [ No CAS ]
  • L-NMeabuFmoc [ No CAS ]
  • [ 71989-23-6 ]
  • [ 103478-58-6 ]
  • [ 71989-31-6 ]
  • C42H77N10O8Pol [ No CAS ]
  • 5
  • [ 29022-11-5 ]
  • [ 86123-10-6 ]
  • [ 84000-11-3 ]
  • [ 188968-51-6 ]
YieldReaction ConditionsOperation in experiment
Stage #1: (((9H-fluoren-9-yl)methoxy)carbonyl)glycine With N-ethyl-N,N-diisopropylamine In dichloromethane at 20℃; for 4h; Stage #2: With piperidine In N,N-dimethyl-formamide at 20℃; for 0.166667h; Stage #3: Fmoc-D-Phe-OH; fmoc-N-methyl-L-valine; Fmoc-Arg(pg)-OH; Fmoc-Asp(pg)-OH Further stages;
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