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[ CAS No. 616-43-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Chemical Structure| 616-43-3
Chemical Structure| 616-43-3
Structure of 616-43-3 * Storage: {[proInfo.prStorage]}

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Product Details of [ 616-43-3 ]

CAS No. :616-43-3 MDL No. :MFCD00083419
Formula : C5H7N Boiling Point : -
Linear Structure Formula :(CH3)C4H3NH InChI Key :FEKWWZCCJDUWLY-UHFFFAOYSA-N
M.W : 81.12 Pubchem ID :12023
Synonyms :
Chemical Name :3-Methyl-1H-pyrrole

Calculated chemistry of [ 616-43-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.2
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 25.76
TPSA : 15.79 ?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) : -6.03 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.27
Log Po/w (XLOGP3) : 1.08
Log Po/w (WLOGP) : 1.32
Log Po/w (MLOGP) : 0.46
Log Po/w (SILICOS-IT) : 2.0
Consensus Log Po/w : 1.23

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -1.64
Solubility : 1.86 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (Ali) : -1.0
Solubility : 8.05 mg/ml ; 0.0992 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.88
Solubility : 1.08 mg/ml ; 0.0133 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 616-43-3 ]

Signal Word:Danger Class:3
Precautionary Statements:P261-P305+P351+P338 UN#:1993
Hazard Statements:H225-H315-H319-H335 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 616-43-3 ]

* 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 [ 616-43-3 ]

[ 616-43-3 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 7126-57-0 ]
  • [ 616-43-3 ]
  • 2
  • [ 34402-78-3 ]
  • [ 616-43-3 ]
  • 3
  • [ 616-43-3 ]
  • [ 16657-07-1 ]
  • 7-(3-methyl-1-pyrrolyl)indene [ No CAS ]
YieldReaction ConditionsOperation in experiment
64.53% To a 200 ml flask, 1.50 g (18.49 mmol) of 3-methyl-1H-pyrrole and 40 ml of hexane were added to form a solution, and then cooled to 0 C. to 7.54 ml of an n-butyllithium / hexane solution (2.5 M). (18.85 mmol) was added, and the mixture was returned to room temperature and stirred for 30 minutes.After removing volatiles by distillation under reduced pressure, 40 ml of toluene, 4.33 g (22.19 mmol) of <strong>[16657-07-1]7-bromoindene</strong>, 41.52 mg (184.92 mumol) of Pd(OAc)2, (2-PhenylPh)tBu2P82. 77 mg (277.38 mumol) was sequentially added, and the mixture was stirred at reflux for 16 hours.After cooling to room temperature, 200 ml of water and 200 ml of ethyl acetate were added to the reaction solution, and the aqueous phase and the organic phase were separated with a separatory funnel.After extraction by adding 100 ml of ethyl acetate to the aqueous phase, the obtained organic phase and the previous organic phase were mixed and washed with 150 ml of saturated brine. The organic phase was dried over anhydrous sodium sulfate.Sodium sulfate was filtered, the solution was distilled off under reduced pressure, and the residue was purified with a silica gel column (petroleum ether) to give 2.33 g (11.93 mmol, yield) of 7-(3-methyl-1-pyrrolyl)indene yellow oil. 64.53%).
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