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[ CAS No. 104504-43-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 104504-43-0
Chemical Structure| 104504-43-0
Structure of 104504-43-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 104504-43-0 ]

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Product Details of [ 104504-43-0 ]

CAS No. :104504-43-0 MDL No. :MFCD00151886
Formula : C21H23NO5 Boiling Point : No data available
Linear Structure Formula :- InChI Key :HIQJNYPOWPXYIC-KRWDZBQOSA-N
M.W : 369.41 Pubchem ID :7015809
Synonyms :
Chemical Name :(S)-3-(4-Benzoylphenyl)-2-((tert-butoxycarbonyl)amino)propanoic acid

Calculated chemistry of [ 104504-43-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 27
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.29
Num. rotatable bonds : 9
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 101.22
TPSA : 92.7 ?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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.61
Log Po/w (XLOGP3) : 3.15
Log Po/w (WLOGP) : 3.44
Log Po/w (MLOGP) : 2.51
Log Po/w (SILICOS-IT) : 3.34
Consensus Log Po/w : 3.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.85
Solubility : 0.0522 mg/ml ; 0.000141 mol/l
Class : Soluble
Log S (Ali) : -4.77
Solubility : 0.00632 mg/ml ; 0.0000171 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -5.59
Solubility : 0.000954 mg/ml ; 0.00000258 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.22

Safety of [ 104504-43-0 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P301+P312-P302+P352-P305+P351+P338 UN#:
Hazard Statements:H302-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 104504-43-0 ]

* 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 [ 104504-43-0 ]

[ 104504-43-0 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 33209-01-7 ]
  • [ 104504-43-0 ]
  • [(S)-2-(4-Benzoyl-phenyl)-1-((1S,2R)-1-carbamoyl-2-hydroxy-propylcarbamoyl)-ethyl]-carbamic acid tert-butyl ester [ No CAS ]
  • 2
  • [ 13734-34-4 ]
  • [ 13836-37-8 ]
  • [ 108-24-7 ]
  • [ 55260-24-7 ]
  • [ 104504-43-0 ]
  • [ 76-05-1 ]
  • Boc-Asn(Xan)-OHBoc-Pro-OH [ No CAS ]
  • Ac-LBpa-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2 bis-trifluoroacetate [ No CAS ]
  • 3
  • [ 13734-34-4 ]
  • [ 13836-37-8 ]
  • [ 55260-24-7 ]
  • [ 104504-43-0 ]
  • [ 76-05-1 ]
  • Boc-Asn(Xan)-OHBoc-Pro-OH [ No CAS ]
  • H-LBpa-Phe-Gln-Asn-Arg-Pro-Arg-Tyr-NH2 tris-trifluoroacetate [ No CAS ]
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