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[ CAS No. 1420852-13-6 ] {[proInfo.proName]}

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Chemical Structure| 1420852-13-6
Chemical Structure| 1420852-13-6
Structure of 1420852-13-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 1420852-13-6 ]

CAS No. :1420852-13-6 MDL No. :MFCD17015920
Formula : C10H20N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :JSURSCDQTBSUPP-UHFFFAOYSA-N
M.W : 200.28 Pubchem ID :71279891
Synonyms :

Calculated chemistry of [ 1420852-13-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.9
Num. rotatable bonds : 4
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.3
TPSA : 55.56 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -7.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.57
Log Po/w (XLOGP3) : 0.63
Log Po/w (WLOGP) : 0.82
Log Po/w (MLOGP) : 0.86
Log Po/w (SILICOS-IT) : 0.33
Consensus Log Po/w : 1.04

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.21
Solubility : 12.2 mg/ml ; 0.061 mol/l
Class : Very soluble
Log S (Ali) : -1.37
Solubility : 8.51 mg/ml ; 0.0425 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.8
Solubility : 32.0 mg/ml ; 0.16 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 1420852-13-6 ]

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 [ 1420852-13-6 ]

* 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 [ 1420852-13-6 ]

[ 1420852-13-6 ] Synthesis Path-Upstream   1~2

  • 1
  • [ 1426421-86-4 ]
  • [ 1420852-13-6 ]
Reference: [1] Patent: WO2013/30138, 2013, A1, . Location in patent: Page/Page column 200
  • 2
  • [ 1426421-85-3 ]
  • [ 1420852-13-6 ]
Reference: [1] Patent: WO2013/30138, 2013, A1,
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