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[ CAS No. 61903-11-5 ]

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3d Animation Molecule Structure of 61903-11-5
Chemical Structure| 61903-11-5
Chemical Structure| 61903-11-5
Structure of 61903-11-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 61903-11-5 ]

CAS No. :61903-11-5 MDL No. :MFCD00674492
Formula : C7H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :TWJPZMYNUBAUGA-UHFFFAOYSA-N
M.W :142.20 g/mol Pubchem ID :4186202
Synonyms :

Calculated chemistry of [ 61903-11-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.38
TPSA : 32.34 Ų

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) : -7.58 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : -0.58
Log Po/w (WLOGP) : -0.93
Log Po/w (MLOGP) : -0.05
Log Po/w (SILICOS-IT) : 0.59
Consensus Log Po/w : 0.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.29
Solubility : 72.9 mg/ml ; 0.513 mol/l
Class : Very soluble
Log S (Ali) : 0.37
Solubility : 335.0 mg/ml ; 2.35 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.97
Solubility : 15.3 mg/ml ; 0.108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.52

Safety of [ 61903-11-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P305+P351+P338 UN#:N/A
Hazard Statements:H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 61903-11-5 ]

* 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 [ 61903-11-5 ]
  • Downstream synthetic route of [ 61903-11-5 ]

[ 61903-11-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 505-66-8 ]
  • [ 108-24-7 ]
  • [ 61903-11-5 ]
Reference: [1] Tetrahedron Letters, 2008, vol. 49, # 34, p. 5047 - 5049
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