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[ CAS No. 4530-18-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4530-18-1
Chemical Structure| 4530-18-1
Structure of 4530-18-1 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4530-18-1 ]

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Product Citations

Product Details of [ 4530-18-1 ]

CAS No. :4530-18-1 MDL No. :MFCD00558969
Formula : C14H19NO4 Boiling Point : No data available
Linear Structure Formula :(CH3)3COCONHCH(CH2C6H5)CO2H InChI Key :ZYJPUMXJBDHSIF-UHFFFAOYSA-N
M.W : 265.31 Pubchem ID :269698
Synonyms :
Chemical Name :2-((tert-Butoxycarbonyl)amino)-3-phenylpropanoic acid

Calculated chemistry of [ 4530-18-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 71.34
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.27
Log Po/w (XLOGP3) : 2.32
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 1.96
Log Po/w (SILICOS-IT) : 1.63
Consensus Log Po/w : 2.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.508 mg/ml ; 0.00191 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0753 mg/ml ; 0.000284 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.18
Solubility : 0.176 mg/ml ; 0.000664 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.68

Safety of [ 4530-18-1 ]

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 [ 4530-18-1 ]

* 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 [ 4530-18-1 ]

[ 4530-18-1 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 4530-18-1 ]
  • [ 103-71-9 ]
  • [ 521286-38-4 ]
  • [ 501-52-0 ]
  • C44H50N6O3 [ No CAS ]
  • 2
  • [ 4530-18-1 ]
  • [ 97682-44-5 ]
  • camptothecin [ No CAS ]
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