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[ CAS No. 85227-98-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 85227-98-1
Chemical Structure| 85227-98-1
Structure of 85227-98-1 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 85227-98-1 ]

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Alternatived Products of [ 85227-98-1 ]

Product Details of [ 85227-98-1 ]

CAS No. :85227-98-1 MDL No. :MFCD00057886
Formula : C9H14N2O5 Boiling Point : -
Linear Structure Formula :- InChI Key :GLEOIKLQBZNKJZ-WDSKDSINSA-N
M.W : 230.22 Pubchem ID :7079450
Synonyms :

Calculated chemistry of [ 85227-98-1 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.67
Num. rotatable bonds : 6
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 56.52
TPSA : 115.73 Ų

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) : -10.97 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.19
Log Po/w (XLOGP3) : -4.6
Log Po/w (WLOGP) : -1.6
Log Po/w (MLOGP) : -1.27
Log Po/w (SILICOS-IT) : -0.86
Consensus Log Po/w : -1.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : 2.03
Solubility : 24500.0 mg/ml ; 106.0 mol/l
Class : Highly soluble
Log S (Ali) : 2.79
Solubility : 143000.0 mg/ml ; 619.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.02
Solubility : 220.0 mg/ml ; 0.955 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.74

Safety of [ 85227-98-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 85227-98-1 ]

* 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 [ 85227-98-1 ]

[ 85227-98-1 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 56-84-8 ]
  • (S)-benzyloxycarbonyl-proline acid chloride [ No CAS ]
  • [ 85227-98-1 ]
YieldReaction ConditionsOperation in experiment
With sodium hydroxide; diethyl ether Hydrieren des Reaktionsprodukts an Palladium in Methanol unter Zusatz von wss. Essigsaeure;
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