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[ CAS No. 4089-07-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 4089-07-0
Chemical Structure| 4089-07-0
Structure of 4089-07-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4089-07-0 ]

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Product Details of [ 4089-07-0 ]

CAS No. :4089-07-0 MDL No. :MFCD00063047
Formula : C11H16ClNO3 Boiling Point : No data available
Linear Structure Formula :HOC6H4CH2CH(NH2)CO2C2H5·HCl InChI Key :BQULAXAVRFIAHN-PPHPATTJSA-N
M.W : 245.70 Pubchem ID :2724939
Synonyms :
Chemical Name :H-Tyr-OEt.HCl

Calculated chemistry of [ 4089-07-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.36
Num. rotatable bonds : 5
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 63.62
TPSA : 72.55 ?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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.0
Log Po/w (XLOGP3) : 1.52
Log Po/w (WLOGP) : 1.63
Log Po/w (MLOGP) : 1.39
Log Po/w (SILICOS-IT) : 1.28
Consensus Log Po/w : 1.16

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.27
Solubility : 1.32 mg/ml ; 0.00539 mol/l
Class : Soluble
Log S (Ali) : -2.65
Solubility : 0.547 mg/ml ; 0.00223 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.969 mg/ml ; 0.00394 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.06

Safety of [ 4089-07-0 ]

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

Application In Synthesis of [ 4089-07-0 ]

* 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 [ 4089-07-0 ]

[ 4089-07-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 79-37-8 ]
  • [ 4089-07-0 ]
  • [ 101918-81-4 ]
  • 2
  • [ 53555-69-4 ]
  • [ 4089-07-0 ]
  • [ 124103-83-9 ]
  • 3
  • [ 41518-22-3 ]
  • [ 4089-07-0 ]
  • [ 908574-17-4 ]
  • 4
  • [ 23180-02-1 ]
  • [ 4089-07-0 ]
  • <i>O</i>-benzoyl-<i>N</i>-(<i>S</i>-benzyl-<i>N</i>-benzyloxycarbonyl-L-cysteinyl)-L-tyrosine ethyl ester [ No CAS ]
  • 5
  • [ 42918-86-5 ]
  • [ 4089-07-0 ]
  • <i>N</i>-((<i>S</i>)-2-benzyloxycarbonylamino-butyryl)-L-tyrosine amide [ No CAS ]
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