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[ CAS No. 6931-19-7 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 6931-19-7
Chemical Structure| 6931-19-7
Structure of 6931-19-7 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 6931-19-7 ]

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Product Citations

Product Details of [ 6931-19-7 ]

CAS No. :6931-19-7 MDL No. :MFCD02752664
Formula : C10H9NO Boiling Point : No data available
Linear Structure Formula :C6H3OCH3C3NH3 InChI Key :ZFVRPAOFSPXEIM-UHFFFAOYSA-N
M.W : 159.18 Pubchem ID :594377
Synonyms :

Calculated chemistry of [ 6931-19-7 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.24
TPSA : 22.12 ?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) : -5.99 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.05
Log Po/w (XLOGP3) : 1.81
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 1.49
Log Po/w (SILICOS-IT) : 2.46
Consensus Log Po/w : 2.01

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.52
Solubility : 0.483 mg/ml ; 0.00303 mol/l
Class : Soluble
Log S (Ali) : -1.89
Solubility : 2.03 mg/ml ; 0.0128 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.82
Solubility : 0.0243 mg/ml ; 0.000153 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.21

Safety of [ 6931-19-7 ]

Signal Word:Warning Class:
Precautionary Statements:P280 UN#:
Hazard Statements:H302-H315 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 6931-19-7 ]

* 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.

  • Downstream synthetic route of [ 6931-19-7 ]

[ 6931-19-7 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 56619-93-3 ]
  • [ 1611-78-5 ]
  • [ 6931-19-7 ]
  • 2
  • [ 56619-93-3 ]
  • [ 927-63-9 ]
  • [ 6931-19-7 ]
  • 3
  • [ 333383-78-1 ]
  • [ 4964-76-5 ]
  • [ 6931-19-7 ]
  • 4
  • [ 333383-79-2 ]
  • [ 4964-76-5 ]
  • [ 6931-19-7 ]
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