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[ CAS No. 2516-93-0 ] {[proInfo.proName]}

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Inaccessible (Haz class 6.1), Domestic USD 80+
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Chemical Structure| 2516-93-0
Chemical Structure| 2516-93-0
Structure of 2516-93-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2516-93-0 ]

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Product Citations

Product Details of [ 2516-93-0 ]

CAS No. :2516-93-0 MDL No. :MFCD00067044
Formula : C6H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :AJQOASGWDCBKCJ-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :41958
Synonyms :

Calculated chemistry of [ 2516-93-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.81
TPSA : 46.53 ?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) : -6.45 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.51
Log Po/w (XLOGP3) : 0.92
Log Po/w (WLOGP) : 0.89
Log Po/w (MLOGP) : 0.39
Log Po/w (SILICOS-IT) : 0.58
Consensus Log Po/w : 0.86

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -0.91
Solubility : 16.3 mg/ml ; 0.123 mol/l
Class : Very soluble
Log S (Ali) : -1.48
Solubility : 4.35 mg/ml ; 0.0329 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.97
Solubility : 14.3 mg/ml ; 0.108 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.74

Safety of [ 2516-93-0 ]

Signal Word:Danger Class:8
Precautionary Statements:P234-P260-P264-P280-P301+P330+P331+P310-P303+P361+P353+P310+P363-P304+P340+P310-P305+P351+P338+P310-P390-P405-P406-P501 UN#:3265
Hazard Statements:H290-H314 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 2516-93-0 ]

* 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 [ 2516-93-0 ]

[ 2516-93-0 ] Synthesis Path-Downstream   1~1

  • 1
  • [ 2516-93-0 ]
  • N-(3-aminobicyclo[1.1.1]pentan-1-yl)-2-(4-chlorophenoxy)acetamide hydrochloride [ No CAS ]
  • [ 68957-94-8 ]
  • 2-butoxy-N-(3-(2-(4-chlorophenoxy)acetamido)bicyclo[1.1.1]pentan-1-yl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
0.0037 g Step 3: To N-(3-aminobicyclo[1 .1 .1]pentan-1 -yl)-2-(4-chlorophenoxy)acetamide hydrochloride (0.050 g, 0.165 mmol, 1 equiv) in DCM (10 mL) at 0 C was added triethylamine (0.07 mL, 0.495 mmol, 3 equiv) and 2-butoxyacetic acid (0.032 g, 0.247 mmol, 1 .5 equiv). After the reaction mixture was stirred for 5 minutes at 0 C, T3P (50 wt.% in ethyl acetate) (0.20 mL, 0.33 mmol, 2 equiv) was added and the reaction mixture was stirred at room temperature for 14 h. The reaction mixture was then diluted with water (15 mL) and extracted with DCM (2 x 10 mL). The combined organic extract was washed with a saturated aqueous NaHCO3 solution (5 mL) and water (5 mL). The organic phase was dried over anhydrous sodium sulfate, filtered and concentrated under reduced pressure to give the crude product which was purified by flash column chromatography using a silica gel column and methanol in DCM as eluent. The product was eluted at 2 - 3% methanol. Fractions containing product were concentrated to give 2-butoxy-N-(3-(2-(4- chlorophenoxy)acetamido)bicyclo[1 .1 .1]pentan-1-yl)acetamide (0.0037 g, 6% yield) as an off white solid. LCMS (ES) m/z = 381.1 [M+H].1H NMR (400 MHz, DMSO-d6): O ppm 0.84 - 0.88 (m, 3 H), 1.25 - 1.34 (m, 2 H), 1.45 - 1.52 (m, 2 H), 2.21 (5, 6 H), 3.37 - 3.40 (m, 2 H), 3.74 (5, 2 H), 4.40 (5, 2 H), 6.96 (d, J = 8.8 Hz, 2 H), 7.33 (d, J = 8.8 Hz, 2 H),8.16 (bs, 1 H), 8.63 (bs, 1 H).
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