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[ CAS No. 40052-13-9 ] {[proInfo.proName]}

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Chemical Structure| 40052-13-9
Chemical Structure| 40052-13-9
Structure of 40052-13-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 40052-13-9 ]

CAS No. :40052-13-9 MDL No. :MFCD00191886
Formula : C7H12O4 Boiling Point : No data available
Linear Structure Formula :(CH3)3CO2CCH2CO2H InChI Key :NGGGZUAEOKRHMA-UHFFFAOYSA-N
M.W : 160.17 Pubchem ID :545853
Synonyms :
Chemical Name :3-tert-Butoxy-3-oxopropanoic acid

Calculated chemistry of [ 40052-13-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 4
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.86
TPSA : 63.6 ?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) : -6.71 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.45
Log Po/w (XLOGP3) : 0.8
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.6
Log Po/w (SILICOS-IT) : 0.29
Consensus Log Po/w : 0.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.07
Solubility : 13.5 mg/ml ; 0.0845 mol/l
Class : Very soluble
Log S (Ali) : -1.72
Solubility : 3.07 mg/ml ; 0.0192 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.55
Solubility : 45.5 mg/ml ; 0.284 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.68

Safety of [ 40052-13-9 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338 UN#:
Hazard Statements:H317-H319 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 40052-13-9 ]

* 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 [ 40052-13-9 ]

[ 40052-13-9 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 186581-53-3 ]
  • [ 40052-13-9 ]
  • [ 42726-73-8 ]
  • 2
  • [ 7583-53-1 ]
  • [ 40052-13-9 ]
  • [ 127945-26-0 ]
  • 3
  • [ 42726-73-8 ]
  • [ 40052-13-9 ]
  • 5
  • [ 67-56-1 ]
  • [ 40052-13-9 ]
  • [ 42726-73-8 ]
YieldReaction ConditionsOperation in experiment
91% With hafnium(IV) chloride tetrahydrofuran complex; at 20℃; for 48h; A 200 mL round-bottom flask equipped with a stirring bar was charged with compound 6 (3.0 g, 18.7 mmol) and methyl alcohol (70 mL). To the solution, hafnium(IV) chloride tetrahydrofuran complex (1:2) (88 mg, 0.19 mmol) was added. The reaction was allowed to stir for 2 days at room temperature. To the reaction mixture, brine was added and extracted with CH2Cl2 (3*), dried over MgSO4, and concentrated in vacuo. The remaining residue was purified by silica gel column chromatography (hexanes/AcOEt = 50:50) to afford the desired product 7 (3.0 g, 91percent) as a colorless oil. 1H NMR (400 MHz, CDCl3) delta 3.74 (s, 3H), 3.30 (s, 2H), 1.47 (s, 9H); 13C NMR (100 MHz, CDCl3) delta 167.5, 165.8, 82.1, 52.3, 42.7, 27.9; HR-FAB MS calcd for C8H15O4 [M+H]+ 175.0883, found 175.0875.
  • 6
  • [ 27913-96-8 ]
  • [ 40052-13-9 ]
  • [ 1130832-65-3 ]
  • [ 934-22-5 ]
  • C32H41N5O9S [ No CAS ]
YieldReaction ConditionsOperation in experiment
General procedure: A solution of 1H-benzo[d]imidazol-5-amine (1 eq.) and the respective aldehyde (1 eq.) in dry methanol (1-3 ml per mmol) was stirred at room temperature for 3 hours. After addition of mono-tert-Butyl malonate (1 eq.) and 1-isocyano-2-methylpropan-2-yl methyl carbonate (1 eq.) stirring was continued for 48 hours. The solvent was evaporated and the residue was purified by flash chromatography on silica gel using a CHCl3/MeOH gradient.
  • 7
  • [ 40052-13-9 ]
  • [ 56621-89-7 ]
  • t-butyl 3-((2-methoxypyrimidin-5-yl)amino)-3-oxopropanoate [ No CAS ]
YieldReaction ConditionsOperation in experiment
2.12 g With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; triethylamine; In dichloromethane; for 2h;Reflux; A solution of 3-(t-butoxy)-3-oxopropionic acid (CAS No. 40052-13-9) (1.41 g, 8.79 mmol, 1.1 equivalents), <strong>[56621-89-7]2-methoxypyrimidin-5-amine</strong> (CAS No. 56621-89-7) (1.00 g, 7.99 mmol, 1.0 equivalents), triethylamine (1.34 mL, 9.59 mmol, 1.2 equivalents) and EDC (1.84 g, 9.59 mmol, 1.2 equivalents) in DCM (20 mL) was heated to reflux for 2 hours. The reaction mixture was cooled down to room temperature. To the reaction mixture was added a saturated aqueous sodium hydrogen carbonate solution, and the mixture was extracted with DCM. The organic layer was concentrated under reduced pressure. The residue was purified with silica gel column chromatography (silica gel, 50%-100% ethyl acetate/n-heptane) to afford the title compound (2.12 g). 1H-NMR (400 MHz, CDCl3) delta (ppm): 1.52 (s, 9H), 3.42 (s, 2H), 4.01 (s, 3H), 8.76 (s, 2H), 9.52 (br. s, 1H).
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