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[ CAS No. 52099-72-6 ] {[proInfo.proName]}

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Chemical Structure| 52099-72-6
Chemical Structure| 52099-72-6
Structure of 52099-72-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 52099-72-6 ]

CAS No. :52099-72-6 MDL No. :MFCD00218253
Formula : C10H10N2O Boiling Point : -
Linear Structure Formula :- InChI Key :XFASJWLBXHWUMW-UHFFFAOYSA-N
M.W : 174.20 Pubchem ID :100278
Synonyms :

Calculated chemistry of [ 52099-72-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.1
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.75
TPSA : 37.79 ?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) : -6.22 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.61
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.71
Log Po/w (SILICOS-IT) : 2.04
Consensus Log Po/w : 1.81

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.38
Solubility : 0.725 mg/ml ; 0.00416 mol/l
Class : Soluble
Log S (Ali) : -2.02
Solubility : 1.68 mg/ml ; 0.00965 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.82
Solubility : 0.262 mg/ml ; 0.00151 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.92

Safety of [ 52099-72-6 ]

Signal Word:Danger Class:6.1
Precautionary Statements:P301+P310 UN#:2811
Hazard Statements:H301 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 52099-72-6 ]

* 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 [ 52099-72-6 ]

[ 52099-72-6 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 52099-72-6 ]
  • [ 27829-72-7 ]
  • [ 1090902-88-7 ]
YieldReaction ConditionsOperation in experiment
55% With N-benzyl-trimethylammonium hydroxide; In methanol; N,N-dimethyl-formamide; at 20 - 60℃; for 12h; To a solution of l-isopropenyl-2-benzimidazolinone (2 g, 11.5 mmol) in DMF (10 niL) were added <strong>[27829-72-7]ethyl trans-2-hexenoate</strong> (2 g, 14 mmol) and the benzyltrimethylammonium hydroxide (40percent in MeOH) (0.4 mL, 2.3 mmol) at room temperature. The solution was heated to 60 C for 12 hours. The solution was cooled down and sat.NH4Cl sol was added. The solution was extracted with EtOAc and the combined organic layer was dried with MgSO4 and filtered. The filtrate was concentrated and the residue was purified by CombiFlash with 20percent EtOAc in Hexane to afford the desirable product 3-(3-Isopropenyl-2-oxo-2,3-dihydro-benzoimidazol-l- yl)-hexanoic acid ethyl ester (2 g, 55percent) as an colorless oil.
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