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[ CAS No. 1147422-92-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 1147422-92-1
Chemical Structure| 1147422-92-1
Chemical Structure| 1147422-92-1
Structure of 1147422-92-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1147422-92-1 ]

CAS No. :1147422-92-1 MDL No. :MFCD13180578
Formula : C7H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :ZSJNNIPCNKKLHD-UHFFFAOYSA-N
M.W : 140.18 Pubchem ID :21692403
Synonyms :

Calculated chemistry of [ 1147422-92-1 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.86
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 44.91
TPSA : 41.13 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.37
Log Po/w (XLOGP3) : -0.84
Log Po/w (WLOGP) : -1.28
Log Po/w (MLOGP) : 0.72
Log Po/w (SILICOS-IT) : 1.09
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) : -0.18
Solubility : 92.6 mg/ml ; 0.661 mol/l
Class : Very soluble
Log S (Ali) : 0.46
Solubility : 401.0 mg/ml ; 2.86 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -1.77
Solubility : 2.36 mg/ml ; 0.0169 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 1147422-92-1 ]

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

Application In Synthesis of [ 1147422-92-1 ]

* 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 [ 1147422-92-1 ]
  • Downstream synthetic route of [ 1147422-92-1 ]

[ 1147422-92-1 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 1032158-48-7 ]
  • [ 1147422-92-1 ]
Reference: [1] Patent: WO2009/53715, 2009, A1, . Location in patent: Page/Page column 69-70
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