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[ CAS No. 78342-42-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 78342-42-4
Chemical Structure| 78342-42-4
Structure of 78342-42-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 78342-42-4 ]

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Product Details of [ 78342-42-4 ]

CAS No. :78342-42-4 MDL No. :MFCD00066229
Formula : C9H16N2O2 Boiling Point : No data available
Linear Structure Formula :- InChI Key :FCFWEOGTZZPCTO-QMMMGPOBSA-N
M.W : 184.24 Pubchem ID :736065
Synonyms :

Calculated chemistry of [ 78342-42-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.78
Num. rotatable bonds : 3
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 59.45
TPSA : 43.18 ?2

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) : -6.46 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.8
Log Po/w (XLOGP3) : 1.36
Log Po/w (WLOGP) : 0.35
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 2.4
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.64
Solubility : 4.21 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -1.87
Solubility : 2.49 mg/ml ; 0.0135 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.9
Solubility : 2.3 mg/ml ; 0.0125 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 4.04

Safety of [ 78342-42-4 ]

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

Application In Synthesis of [ 78342-42-4 ]

* 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.

  • Downstream synthetic route of [ 78342-42-4 ]

[ 78342-42-4 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 78342-42-4 ]
  • [ 4876-10-2 ]
  • [ 137354-55-3 ]
  • [ 137433-07-9 ]
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