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[ CAS No. 16741-80-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 16741-80-3
Chemical Structure| 16741-80-3
Structure of 16741-80-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 16741-80-3 ]

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Product Details of [ 16741-80-3 ]

CAS No. :16741-80-3 MDL No. :MFCD00034845
Formula : C11H16ClNO2S Boiling Point : No data available
Linear Structure Formula :- InChI Key :QVJDVOZRQMIIHP-PPHPATTJSA-N
M.W : 261.77 Pubchem ID :45073222
Synonyms :
Chemical Name :H-Cys(Bzl)-OMe.HCl

Calculated chemistry of [ 16741-80-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 6
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 69.18
TPSA : 77.62 ?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) : -6.34 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 2.19
Log Po/w (WLOGP) : 2.07
Log Po/w (MLOGP) : 1.98
Log Po/w (SILICOS-IT) : 1.85
Consensus Log Po/w : 1.62

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.72
Solubility : 0.494 mg/ml ; 0.00189 mol/l
Class : Soluble
Log S (Ali) : -3.45
Solubility : 0.0921 mg/ml ; 0.000352 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.09
Solubility : 0.212 mg/ml ; 0.000811 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.74

Safety of [ 16741-80-3 ]

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 [ 16741-80-3 ]

* 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 [ 16741-80-3 ]

[ 16741-80-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 103-82-2 ]
  • [ 16741-80-3 ]
  • <i>S</i>-benzyl-<i>N</i>-phenylacetyl-L-cysteine methyl ester [ No CAS ]
  • 2
  • [ 3256-57-3 ]
  • [ 16741-80-3 ]
  • [ 20987-51-3 ]
  • 3
  • [ 35726-62-6 ]
  • [ 16741-80-3 ]
  • <i>N</i>-(<i>O</i>-ethyl-<i>N</i>-benzyloxycarbonyl-L-α-glutamyl)-<i>S</i>-benzyl-L-cysteine methyl ester [ No CAS ]
  • 5
  • [ 75-44-5 ]
  • [ 16741-80-3 ]
  • N-Carbonyl-S-benzyl-L-cystein-methylester [ No CAS ]
  • 8
  • [ 6398-06-7 ]
  • [ 16741-80-3 ]
  • [ 105091-47-2 ]
  • 9
  • [ 2304-98-5 ]
  • [ 16741-80-3 ]
  • [ 106506-91-6 ]
  • 10
  • [ 4703-32-6 ]
  • [ 16741-80-3 ]
  • [ 96113-81-4 ]
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