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[ CAS No. 4401-71-2 ] {[proInfo.proName]}

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Chemical Structure| 4401-71-2
Chemical Structure| 4401-71-2
Structure of 4401-71-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 4401-71-2 ]

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Product Details of [ 4401-71-2 ]

CAS No. :4401-71-2 MDL No. :MFCD00154763
Formula : C7H10N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :BHWQEVXICGSHEW-UHFFFAOYSA-N
M.W : 154.17 Pubchem ID :78112
Synonyms :

Calculated chemistry of [ 4401-71-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.43
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 42.45
TPSA : 44.0 ?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) : -7.4 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : -0.23
Log Po/w (WLOGP) : -0.61
Log Po/w (MLOGP) : -0.07
Log Po/w (SILICOS-IT) : 0.4
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.05
Solubility : 13.6 mg/ml ; 0.0882 mol/l
Class : Very soluble
Log S (Ali) : -0.24
Solubility : 89.4 mg/ml ; 0.58 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.96
Solubility : 16.8 mg/ml ; 0.109 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.82

Safety of [ 4401-71-2 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 4401-71-2 ]

* 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 [ 4401-71-2 ]

[ 4401-71-2 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 119-61-9 ]
  • [ 4401-71-2 ]
  • 3,5-diaza-1,3,5-trimethyl-8-oxa-7,7-diphenylbicyclo[4.2.0]octane-2,4-dione [ No CAS ]
  • 3,5-diaza-1,3,5-trimethyl-7-oxa-8,8-diphenylbicyclo[4.2.0]octane-2,4-dione [ No CAS ]
  • 2
  • [ 611-97-2 ]
  • [ 4401-71-2 ]
  • (Z)-2,4,6-trimethyl-8,8-bis(4-methylphenyl)-7-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione [ No CAS ]
  • (Z)-2,4,6-trimethyl-7,7-bis(4-methylphenyl)-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione [ No CAS ]
  • 3
  • [ 4401-71-2 ]
  • [ 32446-66-5 ]
  • (Z)-7,7-bis(4-cyanophenyl)-2,4,6-trimethyl-8-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione [ No CAS ]
  • (Z)-8,8-bis(4-cyanophenyl)-2,4,6-trimethyl-7-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione [ No CAS ]
  • 4
  • [ 4401-71-2 ]
  • [ 90-98-2 ]
  • (Z)-8,8-bis(4-chlorophenyl)-2,4,6-trimethyl-7-oxa-2,4-diazabicyclo[4.2.0]octane-3,5-dione [ No CAS ]
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