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[ CAS No. 73-31-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 73-31-4
Chemical Structure| 73-31-4
Structure of 73-31-4 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 73-31-4 ]

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Product Details of [ 73-31-4 ]

CAS No. :73-31-4 MDL No. :MFCD00005655
Formula : C13H16N2O2 Boiling Point : -
Linear Structure Formula :- InChI Key :DRLFMBDRBRZALE-UHFFFAOYSA-N
M.W : 232.28 Pubchem ID :896
Synonyms :
N-Acetyl-5-methoxytryptamine;NSC 56423;5-Methoxy-N-acetyltryptamine;Circadin;Melatonine;Regulin;NSC 113928
Chemical Name :N-(2-(5-Methoxy-1H-indol-3-yl)ethyl)acetamide

Calculated chemistry of [ 73-31-4 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.31
Num. rotatable bonds : 5
Num. H-bond acceptors : 2.0
Num. H-bond donors : 2.0
Molar Refractivity : 67.18
TPSA : 54.12 ?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) : -6.59 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.98
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.86
Log Po/w (MLOGP) : 0.97
Log Po/w (SILICOS-IT) : 2.78
Consensus Log Po/w : 1.83

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.34
Solubility : 1.05 mg/ml ; 0.00453 mol/l
Class : Soluble
Log S (Ali) : -2.34
Solubility : 1.07 mg/ml ; 0.0046 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.62
Solubility : 0.00562 mg/ml ; 0.0000242 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.73

Safety of [ 73-31-4 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P270-P264-P280-P302+P352-P337+P313-P305+P351+P338-P362+P364-P332+P313-P301+P312+P330 UN#:N/A
Hazard Statements:H302-H315-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 73-31-4 ]

* 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 [ 73-31-4 ]

[ 73-31-4 ] Synthesis Path-Downstream   1~2

  • 1
  • [ 73-31-4 ]
  • [ 802919-90-0 ]
  • [ 1609470-74-7 ]
  • 2
  • [ 73-31-4 ]
  • [ 4263-52-9 ]
  • C15H19N2O5S(1-)*Na(1+) [ No CAS ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate; In acetonitrile; at 80℃; 100 mg of melatonin was dissolved in 10 mL of acetonitrile, and then 137 mg of sodium carbonate and 136 mg of sodium bromoethylsulfonate were added, and the reaction was stirred at 80C overnight. After the end of the reaction, the residue obtained by spin-drying is separated and purified by column chromatography to obtain the target molecule 2, and the reaction formula is as follows:
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