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[ CAS No. 2386-37-0 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2386-37-0
Chemical Structure| 2386-37-0
Structure of 2386-37-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2386-37-0 ]

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Product Details of [ 2386-37-0 ]

CAS No. :2386-37-0 MDL No. :MFCD00030381
Formula : C13H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :KKBICYRCYZAPRF-UHFFFAOYSA-N
M.W : 253.29 Pubchem ID :291754
Synonyms :

Calculated chemistry of [ 2386-37-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 18
Num. arom. heavy atoms : 5
Fraction Csp3 : 0.54
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 67.48
TPSA : 68.39 ?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) : -6.35 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.85
Log Po/w (XLOGP3) : 2.11
Log Po/w (WLOGP) : 1.91
Log Po/w (MLOGP) : 1.21
Log Po/w (SILICOS-IT) : 3.31
Consensus Log Po/w : 2.28

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.832 mg/ml ; 0.00329 mol/l
Class : Soluble
Log S (Ali) : -3.18
Solubility : 0.169 mg/ml ; 0.000665 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.75
Solubility : 0.0446 mg/ml ; 0.000176 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.69

Safety of [ 2386-37-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 2386-37-0 ]

* 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 [ 2386-37-0 ]

[ 2386-37-0 ] Synthesis Path-Downstream   1~17

  • 1
  • [ 37789-64-3 ]
  • [ 2386-37-0 ]
  • 2
  • [ 2386-37-0 ]
  • [ 100-51-6 ]
  • [ 99602-66-1 ]
YieldReaction ConditionsOperation in experiment
77% With sodium; at 190℃;Heating / reflux; c) Preparation of the Compound of Formula (4): A 2.5 l Keller round-bottomed flask equipped with a reflux condenser/distillation head, a thermometer, a dropping funnel and an argon conduit is loaded with a solution of compound (5) (95.00 g, 0.38 mol) in benzyl alcohol (685 ml) and heated to 120 C., which results in the azeotropic removal of minor amounts of water. The mixture is then heated to 190 C. The dropping funnel is loaded with a separately prepared solution of sodium (3 g) in benzyl alcohol (70 ml). This solution is added in 5 ml portions, which results in a vigorous reflux of the reaction mixture. The resulting methanol and ethanol are removed by semi-continuous distillation. The conversion is followed by HPLC. The reaction mixture is cooled to 150 C. and then transferred into a mixture of methanol (0.85 l), water (0.54 l) and acetic acid (10 ml). At 30 C., crystallization takes place rapidly. The mixture is stirred again at ambient temperature for 1 h. The product is isolated by filtration. The product is dried under reduced pressure, to give the compound (4) (113.30 g, 77%) in the form of an off-white solid.1H NMR (300 MHz, CDCl3): 2.16 (s, CH3), 2.27 (s, CH3), 2.47 (t, CH2), 2.71 (t, CH2), 4.70 (s, CH3), 5.08 (s, CH2), 5.28 (s, CH2), 7.40 (m, 10H), 8.60 (broad singlet, NH2).
  • 3
  • [ 2386-37-0 ]
  • [ 951999-56-7 ]
  • 4
  • [ 884336-84-9 ]
  • [ 2386-37-0 ]
  • 5
  • [ 6829-40-9 ]
  • [ 13984-53-7 ]
  • [ 2386-37-0 ]
  • 6
  • [ 2386-37-0 ]
  • [ 54474-50-9 ]
YieldReaction ConditionsOperation in experiment
49% With sodium hydroxide; water; for 1h;Heating / reflux; <strong>[2386-37-0]4-(2-Methoxycarbonyl-ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester</strong> (Aldrich, 228 g, 0.9 mol) and 720 mL of 5 N sodium hydroxide were refluxed for one hour. Thin layer chromatography showed the hydrolysis to be complete. The stirred mixture was cooled to 50 C. and hydrochloric acid (10 N, 390 mL) was slowly added to give a pH of 2-3. The oil which separated solidified. The mixture was stirred and cooled to 4 C. The solids were collected by vacuum filtration, washed thoroughly with water and dried under vacuum at 40 C. to give 65.7 g (49% yield) of 3-(2,4-dimethyl-1H-pyrrol-3-yl)-propionic acid as a reddish solid.
49% [0184] <strong>[2386-37-0]4-(2-Methoxycarbonyl-ethyl)-3,5-dimethyl-1H-pyrrole-2-carboxylic acid ethyl ester</strong> (Aldrich, 228 g, 0.9 mol) and 720 mL of 5 N sodium hydroxide were refluxed for one hour. Thin layer chromatography showed the hydrolysis to be complete. The stirred mixture was cooled to 50 C. and hydrochloric acid (10 N, 390 mL) was slowly added to give a pH of 2-3. The oil which separated solidified. The mixture was stirred and cooled to 4 C. The solids were collected by vacuum filtration, washed thoroughly with water and dried under vacuum at 40 C. to give 65.7 g (49% yield) of 3-(2,4-dimethyl-1H-pyrrol-3-yl)-propionic acid as a reddish solid.
  • 7
  • [ 122676-34-0 ]
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  • 10
  • [ 13984-53-7 ]
  • [ 3849-21-6 ]
  • [ 2386-37-0 ]
  • 11
  • [ 2386-37-0 ]
  • 4,4'-Dipropionic acid-3,3',5,5'-tetramethyldipyrromethene hydrochloride [ No CAS ]
  • 13
  • [ 2386-37-0 ]
  • [ 54278-05-6 ]
  • 14
  • [ 2386-37-0 ]
  • 4,4'-Dimethylcarbonylethyl-3,3',5,5'-tetramethyldipyrromethene hydrochloride [ No CAS ]
  • 15
  • [ 2386-37-0 ]
  • [ 915-70-8 ]
YieldReaction ConditionsOperation in experiment
Example 1 Preparation of Compound la (1,7- bis (3-methoxy-3-propionyl) -3, 5-ethoxycarbonyl-2,6-dimethyl - dipyrrolium borane),Its associated reaction scheme is as follows: The 20. 3g (80mmol) dipyrrolium ester (Compound 1) was dissolved in 100ml of ethyl acetate. The 12.8g of liquid bromine (1 eq.) was added dropwise within 15min completion, after stirring for 1 hour to precipitate a pale yellow precipitate. The above reaction mixture was spin dried, and the solid was dissolved in 100ml of methanol, was added 2ml HC1 was refluxed for 1 hour, then cooled to 0 C, adjusted with 10% NH3 H20 pEta=7, a large number of solid precipitation. The solid was filtered off, washed with 70: 30 methanol: aqueous recrystallization. It was pure compound (2).
  • 17
  • [ 2386-37-0 ]
  • [ 114132-57-9 ]
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