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[ CAS No. 2380-94-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2380-94-1
Chemical Structure| 2380-94-1
Structure of 2380-94-1 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2380-94-1 ]

CAS No. :2380-94-1 MDL No. :MFCD00005667
Formula : C8H7NO Boiling Point : -
Linear Structure Formula :- InChI Key :NLMQHXUGJIAKTH-UHFFFAOYSA-N
M.W : 133.15 Pubchem ID :75421
Synonyms :

Calculated chemistry of [ 2380-94-1 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.32
TPSA : 36.02 ?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) : -5.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.22
Log Po/w (XLOGP3) : 1.69
Log Po/w (WLOGP) : 1.87
Log Po/w (MLOGP) : 0.91
Log Po/w (SILICOS-IT) : 2.1
Consensus Log Po/w : 1.56

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.4
Solubility : 0.535 mg/ml ; 0.00402 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.16 mg/ml ; 0.00868 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.67
Solubility : 0.282 mg/ml ; 0.00212 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.15

Safety of [ 2380-94-1 ]

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 [ 2380-94-1 ]

* 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 [ 2380-94-1 ]

[ 2380-94-1 ] Synthesis Path-Downstream   1~4

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  • [ 5585-96-6 ]
  • [ 2380-94-1 ]
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  • [ 85926-99-4 ]
  • [ 2380-94-1 ]
  • 3
  • [ 2380-94-1 ]
  • [ 108-24-7 ]
  • [ 5585-96-6 ]
YieldReaction ConditionsOperation in experiment
99.2% With pyridine; In dichloromethane; at 0 - 25℃;Inert atmosphere; Large scale; 4-hydroxyindole (1eq. limiting reagent) was charged to a vessel under N2 followed by DCM (dichloromethane; 6 vol based on 4-hydroxyindole charge). The reaction was cooled to 0-5C and pyridine added (1.2 eq) dropwise at 0-5C. Acetic anhydride (1.1 eq) was added dropwise at 0-5C and the reaction warmed to 20-25C for 1 - 1.5 hrs and stirred at 20-25C for a further 3 hours. The reaction was sampled and analysed for completion. The reaction was then washed three times with 20% aqueous citric acid solution (3 x 3 vol based on 4-hydroxyindole charge) and once with sat. NaHCC-3 (3 vol based on 4-hydroxyindole charge). The DCM solution was dried over MgSC and filtered and the DCM layer concentrated to half volume by distillation. Heptane (6 vol based on 4-hydroxyindole charge) was added and further DC was removed by distillation until full precipitation of the Stage 1 had occurred. The reaction was cooled to 15-25C and the solids collected by filtration, washing with heptane (1 vol based on 4-hydroxyindole charge) dried under vacuum overnight at 60C.
  • 4
  • [ 2380-94-1 ]
  • [ 889675-05-2 ]
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