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[ CAS No. 141814-57-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 141814-57-5
Chemical Structure| 141814-57-5
Chemical Structure| 141814-57-5
Structure of 141814-57-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141814-57-5 ]

CAS No. :141814-57-5 MDL No. :MFCD03990582
Formula : C6H14N2O Boiling Point : -
Linear Structure Formula :- InChI Key :SOBFKNVNVLNAJQ-UHFFFAOYSA-N
M.W : 130.19 Pubchem ID :3922133
Synonyms :

Calculated chemistry of [ 141814-57-5 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 39.45
TPSA : 38.49 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) : -7.79 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.71
Log Po/w (XLOGP3) : -0.98
Log Po/w (WLOGP) : -1.11
Log Po/w (MLOGP) : -0.67
Log Po/w (SILICOS-IT) : -0.01
Consensus Log Po/w : -0.21

Druglikeness

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

Water Solubility

Log S (ESOL) : 0.04
Solubility : 142.0 mg/ml ; 1.09 mol/l
Class : Highly soluble
Log S (Ali) : 0.66
Solubility : 592.0 mg/ml ; 4.54 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -0.23
Solubility : 76.5 mg/ml ; 0.587 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.04

Safety of [ 141814-57-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 141814-57-5 ]

* 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 [ 141814-57-5 ]
  • Downstream synthetic route of [ 141814-57-5 ]

[ 141814-57-5 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 791006-53-6 ]
  • [ 141814-57-5 ]
Reference: [1] Chemical and Pharmaceutical Bulletin, 1992, vol. 40, # 3, p. 652 - 660
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