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[ CAS No. 103-76-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 103-76-4
Chemical Structure| 103-76-4
Structure of 103-76-4 * Storage: {[proInfo.prStorage]}

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Product Details of [ 103-76-4 ]

CAS No. :103-76-4 MDL No. :MFCD00005970
Formula : C6H14N2O Boiling Point : -
Linear Structure Formula :HOCH2CH2N(CH2)4NH InChI Key :WFCSWCVEJLETKA-UHFFFAOYSA-N
M.W : 130.19 Pubchem ID :7677
Synonyms :
Chemical Name :N-(2-Hydroxyethyl)piperazine

Calculated chemistry of [ 103-76-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 43.53
TPSA : 35.5 ?2

Pharmacokinetics

GI absorption : Low
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) : -7.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : -1.08
Log Po/w (WLOGP) : -1.88
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : 0.19
Consensus Log Po/w : -0.37

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 0.17
Solubility : 190.0 mg/ml ; 1.46 mol/l
Class : Highly soluble
Log S (Ali) : 0.82
Solubility : 868.0 mg/ml ; 6.67 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.57
Solubility : 34.6 mg/ml ; 0.266 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 103-76-4 ]

Signal Word:Danger Class:N/A
Precautionary Statements:P264-P280-P302+P352-P305+P351+P338-P332+P313-P362+P364 UN#:N/A
Hazard Statements:H315-H318 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 103-76-4 ]

* 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.

  • Upstream synthesis route of [ 103-76-4 ]
  • Downstream synthetic route of [ 103-76-4 ]

[ 103-76-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 103-76-4 ]
  • [ 1562-00-1 ]
  • [ 75277-39-3 ]
YieldReaction ConditionsOperation in experiment
94.6% at 204℃; for 2.25 h; Autoclave A magnetically-stirred 70-mL fluoropolymer-lined steel autoclave was fitted with an internal thermocouple capable of determining the temperature of the liquid phase contained in the vessel, a pressure gauge, a pressure-relief valve, and a vent valve. The amine starting material, anhydrous or aqueous sodium 2-hydroxyethanesulfonate, and anhydrous or aqueous sodium hydroxide were charged to the open autoclave, which was then assembled and immersed in an electrically heated oil bath. With the vent valve closed, the stirred reaction mixture was rapidly heated to the reaction temperature and held at that temperature for the times specified in Examples 9, 10, and 13 below. The reaction mixture was then cooled to ambient temperature, the reactor opened, and the reaction product taken up in sufficient water to dissolve all solids.
Reference: [1] Patent: US2006/89509, 2006, A1, . Location in patent: Page/Page column 4-6
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