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[ CAS No. 5261-23-4 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5261-23-4
Chemical Structure| 5261-23-4
Chemical Structure| 5261-23-4
Structure of 5261-23-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 5261-23-4 ]

CAS No. :5261-23-4 MDL No. :MFCD23135560
Formula : C14H32N2O4 Boiling Point : -
Linear Structure Formula :- InChI Key :ORAJHYSVXOYBCP-UHFFFAOYSA-N
M.W : 292.42 Pubchem ID :332247
Synonyms :

Calculated chemistry of [ 5261-23-4 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 15
Num. H-bond acceptors : 6.0
Num. H-bond donors : 4.0
Molar Refractivity : 79.85
TPSA : 87.4 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) : -8.8 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.73
Log Po/w (XLOGP3) : -1.01
Log Po/w (WLOGP) : -0.88
Log Po/w (MLOGP) : -0.35
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.03
Solubility : 275.0 mg/ml ; 0.94 mol/l
Class : Very soluble
Log S (Ali) : -0.34
Solubility : 134.0 mg/ml ; 0.459 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.91
Solubility : 3.57 mg/ml ; 0.0122 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.28

Safety of [ 5261-23-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 5261-23-4 ]

* 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 [ 5261-23-4 ]
  • Downstream synthetic route of [ 5261-23-4 ]

[ 5261-23-4 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 91933-33-4 ]
  • [ 5261-23-4 ]
Reference: [1] Monatshefte fuer Chemie, 1964, vol. 95, p. 922 - 941
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