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[ CAS No. 10031-82-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 10031-82-0
Chemical Structure| 10031-82-0
Structure of 10031-82-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 10031-82-0 ]

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Product Details of [ 10031-82-0 ]

CAS No. :10031-82-0 MDL No. :MFCD00003388
Formula : C9H10O2 Boiling Point : -
Linear Structure Formula :C6H4(OCH3CH2)CHO InChI Key :JRHHJNMASOIRDS-UHFFFAOYSA-N
M.W : 150.17 Pubchem ID :24834
Synonyms :

Calculated chemistry of [ 10031-82-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 3
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 43.13
TPSA : 26.3 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.93
Log Po/w (XLOGP3) : 1.38
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 2.31
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.85
Solubility : 2.14 mg/ml ; 0.0143 mol/l
Class : Very soluble
Log S (Ali) : -1.54
Solubility : 4.38 mg/ml ; 0.0291 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.86
Solubility : 0.208 mg/ml ; 0.00138 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 10031-82-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 10031-82-0 ]

* 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 [ 10031-82-0 ]

[ 10031-82-0 ] Synthesis Path-Downstream   1~5

  • 1
  • [ 10031-82-0 ]
  • [ 56621-89-7 ]
  • [1-(4-Ethoxy-phenyl)-meth-(E)-ylidene]-(2-methoxy-pyrimidin-5-yl)-amine [ No CAS ]
  • 2
  • [ 10031-82-0 ]
  • [ 1193-24-4 ]
  • [ 109-77-3 ]
  • 7-amino-5-(4-ethoxy-phenyl)-4-oxo-3,5-dihydro-4<i>H</i>-pyrano[2,3-<i>d</i>]pyrimidine-6-carbonitrile [ No CAS ]
  • 3
  • [ 26215-14-5 ]
  • [ 10031-82-0 ]
  • [ 1042317-75-8 ]
  • 4
  • [ 35661-51-9 ]
  • [ 10031-82-0 ]
  • C24H22N2O3 [ No CAS ]
  • 5
  • [ 67-56-1 ]
  • [ 10031-82-0 ]
  • [ 23676-08-6 ]
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Technical Information

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