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[ CAS No. 609-14-3 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 609-14-3
Chemical Structure| 609-14-3
Structure of 609-14-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 609-14-3 ]

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Product Details of [ 609-14-3 ]

CAS No. :609-14-3 MDL No. :MFCD00009164
Formula : C7H12O3 Boiling Point : No data available
Linear Structure Formula :OC(CH3)CH(CH3)C(OC2H5)O InChI Key :FNENWZWNOPCZGK-UHFFFAOYSA-N
M.W : 144.17 Pubchem ID :701
Synonyms :

Calculated chemistry of [ 609-14-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.71
Num. rotatable bonds : 4
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) : -6.53 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.8
Log Po/w (XLOGP3) : 0.91
Log Po/w (WLOGP) : 0.77
Log Po/w (MLOGP) : 0.64
Log Po/w (SILICOS-IT) : 0.96
Consensus Log Po/w : 1.02

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.04
Solubility : 13.1 mg/ml ; 0.0905 mol/l
Class : Very soluble
Log S (Ali) : -1.41
Solubility : 5.66 mg/ml ; 0.0392 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.11
Solubility : 11.2 mg/ml ; 0.0778 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.96

Safety of [ 609-14-3 ]

Signal Word:Warning Class:
Precautionary Statements:P210-P280-P370+P378-P403+P235-P501-P264-P337+P313-P305+P351+P338 UN#:
Hazard Statements:H319-H227 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 609-14-3 ]

* 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 [ 609-14-3 ]

[ 609-14-3 ] Synthesis Path-Downstream   1~4

  • 1
  • [ 609-14-3 ]
  • [ 78364-55-3 ]
  • [ 92537-78-5 ]
  • 2
  • [ 609-14-3 ]
  • [ 516-09-6 ]
YieldReaction ConditionsOperation in experiment
70% With bromine; In chloroform; at 0 - 130℃; for 4h; Example 13: Synthesis of 4-hydroxy-3-methyl-5H-furan-2-one.; [Show Image] A solution of bromine (11.60 g, 71.00 mmol) in chloroform (20 ml) was added dropwise to a solution of ethyl 2-methylacetoacetate (10.00 g, 69.00 mmol) in chloroform (75 ml) at 0C. After addition, stirring was kept for 2 hours at room temperature. The solvent was evaporated to dryness and the residue was heated at 130C for 2 hours. A crude solid was obtained which was purified by silica gel chromatography (CH2Cl2 / MeOH, 12/1) to give 5.50 g (70%) of the aimed productas a white solid. TLC (UV 254 nm): AcOEt / n-hexane / acetic acid, 5 / 10 / 0,5 Rf=0,1. 1H RMN (400 MHz, MeOD): 1.6 (t, 3H, J=1.17 Hz, CH3); 4.6 (q, 2H, J= 1.17 Hz, CH2) allylic coupling (AB system). 13C RMN (100 MHz, MeOD): 5.8 (CH3); 68.3 (CH2); 96.7 (3-C(Me)=); 175.0 (C-OH); 179.1 (C=O).
51% With bromine; In water; at 0 - 20℃; To a three neck 100 mL round bottom flask, ethyl 2-methyl-3-oxo-butanoate (20 g, 138.72 mmol) was suspended in water (40 mL) and cooled to 0C. Bromine (7.100 mL, 138.70 mmol) was added to the reaction mixture slowly. The reaction mixture was stirred at room temperature for overnight. After the completion of the reaction, tertiary-butyl methyl ether (100 mL) was added and organic layer was separated which was washed with aqueous sodium thiosulfate (1 M, 50 mL), dried over sodium sulfate, concentrated on rotovap to give colorless liquid (27 g) to which (0.5 mL) was added and the reaction mass was refluxed for overnight. The solid formed was filtered and washed with tertiary-butyl methyl ether (10 mL x 3) to give the desired product (8.0 g, 51 %) as a white solid. H NMR (DMSO-D6, 400MHz): δ 1 1.78 (s, 1 H), δ 4.56 (dd, 2H), δ 1 .57 (t, 3H).
  • 3
  • [ 609-14-3 ]
  • [ 101166-65-8 ]
  • ethyl 2-methyl-6-tert-butyldimethylsilyloxy-3-oxohexanoate [ No CAS ]
  • 4
  • [ 609-14-3 ]
  • methanolic potassium hydroxide [ No CAS ]
  • [ 2365-48-2 ]
  • [ 32822-84-7 ]
YieldReaction ConditionsOperation in experiment
With hydrogenchloride; In methanol; PREPARATION 1 Methyl 4,5-dimethyl-3-hydroxythiophene-2-carboxylate Dry hydrogen chloride gas was bubbled through a mixture of ethyl 2-methyl-3-oxobutanoate (7.6 g, 50 mmol) and methyl 2-mercaptoacetate (11.2 g, 100 mmol) at -10 C. until saturated. The oil was allowed to stand for 3 hours at room temperature, diluted with dichloromethane and washed with brine. After drying with sodium sulphate and evaporation of solvent the oil was dissolved in methanol (10 ml) and added dropwise to methanolic potassium hydroxide (2N; 75 ml), stirring at room temperature for 1 hour. The solution was diluted with iced water (125 ml) and acidified with 3N hydrochloric acid at -3 to 0 C. to pH1. The precipitate was filtered and washed with water (5.5 g, m.p. 50-51 C., methanol).
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