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[ CAS No. 2436-29-5 ] {[proInfo.proName]}

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Chemical Structure| 2436-29-5
Chemical Structure| 2436-29-5
Structure of 2436-29-5 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2436-29-5 ]

CAS No. :2436-29-5 MDL No. :MFCD01704466
Formula : C11H9NO3 Boiling Point : -
Linear Structure Formula :- InChI Key :IBSDSIHTMABATG-UHFFFAOYSA-N
M.W : 203.19 Pubchem ID :75525
Synonyms :

Calculated chemistry of [ 2436-29-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.18
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 56.54
TPSA : 54.45 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 0.49
Log Po/w (MLOGP) : 0.82
Log Po/w (SILICOS-IT) : 1.76
Consensus Log Po/w : 1.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.78
Solubility : 3.39 mg/ml ; 0.0167 mol/l
Class : Very soluble
Log S (Ali) : -1.65
Solubility : 4.56 mg/ml ; 0.0224 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.83
Solubility : 0.303 mg/ml ; 0.00149 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.38

Safety of [ 2436-29-5 ]

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 [ 2436-29-5 ]

* 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 [ 2436-29-5 ]

[ 2436-29-5 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2436-29-5 ]
  • [ 59702-07-7 ]
  • 2-(3-(4-methyl-3-oxopiperazin-1-yl)propyl)isoindoline-1,3-dione [ No CAS ]
YieldReaction ConditionsOperation in experiment
86% With sodium tris(acetoxy)borohydride; In 2-methyltetrahydrofuran; at 20℃; for 4.75h; Intermediate 62 : 2-f3-f4-Methyl-3-oxopiperazin-l-vnpropynisoindoline-l,3- dione (0595) To a mixture of 3-(l,3-dioxoisoindolin-2-yl)propanal (515 mg, 2.53 mmol, commercially available from Fluorochem) and Na(OAc)3BH (815.9 mg, 3.85 mmol) in 2-MeTHF (20 mL) was added l-<strong>[59702-07-7]methylpiperazin-2-one</strong> (0.420 mL, 3.82 mmol, commercially available from Fluorochem). The mixture was stirred at rt for 4 h 45 min. To the reaction mixture was added aqueous 2M Na2C03 (10 mL) and this mixture stirred at rt for 10 min giving an aqueous phase at approximately pH 10. The layers were separated and the aqueous layer washed with EtOAc (2 x 10 mL). The organic layers were filtered through a cartridge fitted with a hydrophobic frit and the filtrate evaporated in vacuo to give a pale yellow crystalline solid. 2-(3-(4-methyl-3-oxopiperazin-l-yl)propyl)isoindoline-l,3-dione (660.5 mg, 2.192 mmol, 86 percent yield). (0596) LCMS (2 min high pH); Rt = 0.74 min, m/z = 302 for [MH]+
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