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[ CAS No. 2423-71-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2423-71-4
Chemical Structure| 2423-71-4
Structure of 2423-71-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2423-71-4 ]

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Product Details of [ 2423-71-4 ]

CAS No. :2423-71-4 MDL No. :MFCD00007339
Formula : C8H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :FNORUNUDZNWQFF-UHFFFAOYSA-N
M.W : 167.16 Pubchem ID :17030
Synonyms :

Calculated chemistry of [ 2423-71-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 47.22
TPSA : 66.05 ?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) : -6.48 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.5
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 1.92
Log Po/w (MLOGP) : 0.94
Log Po/w (SILICOS-IT) : 0.1
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.92
Solubility : 1.99 mg/ml ; 0.0119 mol/l
Class : Very soluble
Log S (Ali) : -2.16
Solubility : 1.15 mg/ml ; 0.00687 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.97
Solubility : 1.79 mg/ml ; 0.0107 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.56

Safety of [ 2423-71-4 ]

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

Application In Synthesis of [ 2423-71-4 ]

* 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 [ 2423-71-4 ]

[ 2423-71-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 2423-71-4 ]
  • [ 16947-63-0 ]
  • 2
  • [ 123-75-1 ]
  • [ 14150-94-8 ]
  • [ 96-22-0 ]
  • [ 2423-71-4 ]
  • 1,3-dimethyl-5-nitro-2-(1-pyrrolidinyl)benzene [ No CAS ]
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