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[ CAS No. 41110-38-7 ] {[proInfo.proName]}

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Chemical Structure| 41110-38-7
Chemical Structure| 41110-38-7
Structure of 41110-38-7 * Storage: {[proInfo.prStorage]}

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Product Details of [ 41110-38-7 ]

CAS No. :41110-38-7 MDL No. :MFCD08705757
Formula : C7H8N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :GLARYWYPSTVHCO-UHFFFAOYSA-N
M.W : 152.15 Pubchem ID :13153470
Synonyms :

Calculated chemistry of [ 41110-38-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.29
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 38.28
TPSA : 52.08 ?2

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) : -7.16 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 0.1
Log Po/w (WLOGP) : 0.57
Log Po/w (MLOGP) : -0.52
Log Po/w (SILICOS-IT) : 1.15
Consensus Log Po/w : 0.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.12
Solubility : 11.6 mg/ml ; 0.0762 mol/l
Class : Very soluble
Log S (Ali) : -0.75
Solubility : 27.1 mg/ml ; 0.178 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.1
Solubility : 1.21 mg/ml ; 0.00796 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.9

Safety of [ 41110-38-7 ]

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 [ 41110-38-7 ]

* 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 [ 41110-38-7 ]
  • Downstream synthetic route of [ 41110-38-7 ]

[ 41110-38-7 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 41110-38-7 ]
  • [ 77164-93-3 ]
Reference: [1] Patent: WO2017/96301, 2017, A1, . Location in patent: Page/Page column 107
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