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[ CAS No. 5105-78-2 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 5105-78-2
Chemical Structure| 5105-78-2
Structure of 5105-78-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 5105-78-2 ]

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Product Citations

Product Details of [ 5105-78-2 ]

CAS No. :5105-78-2 MDL No. :MFCD00055835
Formula : C12H15NO4 Boiling Point : No data available
Linear Structure Formula :- InChI Key :STQMDRQJSNKUAW-UHFFFAOYSA-N
M.W : 237.25 Pubchem ID :21184
Synonyms :
Chemical Name :N-Cbz-4-aminobutanoic Acid

Calculated chemistry of [ 5105-78-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.33
Num. rotatable bonds : 8
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.69
TPSA : 75.63 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.29
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 1.33
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.86
Solubility : 3.3 mg/ml ; 0.0139 mol/l
Class : Very soluble
Log S (Ali) : -2.48
Solubility : 0.789 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.14
Solubility : 0.173 mg/ml ; 0.000728 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.06

Safety of [ 5105-78-2 ]

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

Application In Synthesis of [ 5105-78-2 ]

* 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 [ 5105-78-2 ]

[ 5105-78-2 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 5105-78-2 ]
  • [ 16741-80-3 ]
  • (R)-2-(4-Benzyloxycarbonylamino-butyrylamino)-3-benzylsulfanyl-propionic acid [ No CAS ]
  • 2
  • [ 6976-17-6 ]
  • [ 501-53-1 ]
  • [ 5105-78-2 ]
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