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[ CAS No. 50461-74-0 ] {[proInfo.proName]}

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Chemical Structure| 50461-74-0
Chemical Structure| 50461-74-0
Structure of 50461-74-0 * Storage: {[proInfo.prStorage]}

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Product Details of [ 50461-74-0 ]

CAS No. :50461-74-0 MDL No. :MFCD06410882
Formula : C7H12O3 Boiling Point : -
Linear Structure Formula :- InChI Key :YERWBBMSDMSDKT-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :123521
Synonyms :

Calculated chemistry of [ 50461-74-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 5
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 37.25
TPSA : 43.37 ?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) : -6.33 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 1.19
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 1.13
Consensus Log Po/w : 1.19

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.15
Solubility : 10.1 mg/ml ; 0.0702 mol/l
Class : Very soluble
Log S (Ali) : -1.7
Solubility : 2.9 mg/ml ; 0.0201 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.48
Solubility : 4.74 mg/ml ; 0.0329 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 50461-74-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 50461-74-0 ]

* 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.

  • Upstream synthesis route of [ 50461-74-0 ]
  • Downstream synthetic route of [ 50461-74-0 ]

[ 50461-74-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1821-02-9 ]
  • [ 50461-74-0 ]
YieldReaction ConditionsOperation in experiment
71% With ethanol In water; toluene at 80℃; for 3 h; Heating / reflux 0.1 mol of 2,2-(dimethylthio)pentanoic acid (11) (19.4 g) was dissolved in 150 ml of toluene and admixed with 2.0 eq of H2O (3.6 ml) and a spatula-tip of p-toluenesulfonic acid monohydrate. Subsequently, the mixture was heated to boiling point and a nitrogen stream was passed through the solution via a frit. After 3 h under reflux, the reaction mixture was cooled to 80° C. and admixed with 200 ml of ethanol and a further spatula-tip of p-toluenesulfonic acid monohydrate. After a further 3 h under reflux, the mixture was cooled to 20° C., 200 ml of water were added and the mixture was extracted three times with 100 ml each time of diethyl ether. The combined ether phases were subsequently washed to neutrality with a dilute sodium hydrogencarbonate solution and dried over magnesium sulfate. After filtration, all of the solvent was drawn off with a rotary evaporator. The ethyl 2-oxovalerate (12) (10.2 g, yield=71percent) was obtained as a pale yellowish oil.1H NMR of ethyl 2-oxovalerate (12) (500 MHz, CDCl3): δ=0.97 (t, 3J=7.3 Hz, 3H, C5H3), 1.37 (t, 3J=7.3 Hz, 3H, OCH2CH3), 1.67 (sext, 3J=7.3 Hz, 2H, C4H2), 2.81 (t, 3J=7.3 Hz, 2H, C3H3), 4.32 (q, 3J=7.3 Hz, 2H, OCH2CH3)13C NMR of ethyl 2-oxovalerate (12) (125.8 MHz, CDCl3): δ=13.5 (OCH2CH3), 14.0 (C-5), 16.6 (C-4), 41.2 (C-3), 62.3 (OCH2CH3), 161.4 (C-1), 194.7 (C-2)
Reference： [1] Patent: US2009/76302, 2009, A1, . Location in patent: Page/Page column 7
  • 2
  • [ 64-17-5 ]
  • [ 1821-02-9 ]
  • [ 50461-74-0 ]
YieldReaction ConditionsOperation in experiment
45% With dmap; dicyclohexyl-carbodiimide In dichloromethane at 0 - 20℃; for 3.66 h; A solution of 2-oxopentanoic acid (3.00 g, 25.8 mmol), ethanol (1.20 g, 25.8 mmol) andDMAP (0.32 g, 2.6 mmol) in dichloromethane (30 mL) was cooled with an ice bathbefore a solution of DCC (5.86 g, 28.4 mmol) in dichloromethane (15 mL) was addeddropwise during 30 mm. The reaction mixture was stirred for 10 mm at 0°C, then at roomtemperature for 3 h. The precipitate formed during the reaction was filtered on a sintered glass frit and rinsed with dichloromethane (15 mL). The filtrate was concentrated under reduced pressure (40°C) and the residue taken up in diethylether (100 mL). The organic phase was washed with water (3x 30 mL), an aqueous solution of HC1 (10percent, 3x 30 mL), water (30 mL), a saturated aqueous solution of NaHCO3 (3x 30 mL) and water (30 mL). The aqueous phases were re-extracted with diethylether (100 mL). The combined organicphases were dried (Na2SO4) and concentrated under reduced pressure (45°C). Bulb-to- bulb distillation (120°C, 8 mbar) gave 1.80 (45percent) g of a colorless oil.‘H-NMR (500 MHz): ? 4.32 (q, I = 7.2, 2 H), 2.82 (t, I = 7.2, 2 H), 1.67 (hex., I = 7.4, 2 H), 1.37 (t, I = 7.2, 3 H), 0.97 (t, I = 7.5, 3 H).‘3C-NMR (125.8 MHz): ? 194.67 (s), 161.32 (s), 62.35 (t), 41.14 (t), 16.54 (t), 14.03 (q),13.52 (q).
Reference： [1] Patent: WO2014/187833, 2014, A1, . Location in patent: Page/Page column 24; 25
[2] Journal of Organic Chemistry, 1988, vol. 53, # 11, p. 2589 - 2593
  • 3
  • [ 3249-68-1 ]
  • [ 50461-74-0 ]
Reference： [1] Journal of Organic Chemistry, 2013, vol. 78, # 14, p. 7268 - 7273
  • 4
  • [ 79584-44-4 ]
  • [ 50461-74-0 ]
Reference： [1] Tetrahedron, 1997, vol. 53, # 49, p. 16767 - 16782
  • 5
  • [ 26103-77-5 ]
  • [ 50461-74-0 ]
Reference： [1] Helvetica Chimica Acta, 1950, vol. 33, p. 116,124
[2] Journal of Organic Chemistry, 1988, vol. 53, # 11, p. 2589 - 2593
  • 6
  • [ 14273-07-5 ]
  • [ 50461-74-0 ]
Reference： [1] Recueil des Travaux Chimiques des Pays-Bas, 1961, vol. 80, p. 846 - 848
  • 7
  • [ 615-83-8 ]
  • [ 50461-74-0 ]
Reference： [1] Journal of Organic Chemistry, 1979, vol. 44, p. 1835 - 1839
  • 8
  • [ 927-77-5 ]
  • [ 95-92-1 ]
  • [ 50461-74-0 ]
Reference： [1] Synthetic Communications, 1981, vol. 11, # 12, p. 943 - 946
  • 9
  • [ 69461-35-4 ]
  • [ 50461-74-0 ]
Reference： [1] Journal of Organic Chemistry, 1979, vol. 44, p. 1835 - 1839
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