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[ CAS No. 599-04-2 ] {[proInfo.proName]}

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Chemical Structure| 599-04-2
Chemical Structure| 599-04-2
Structure of 599-04-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 599-04-2 ]

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Product Details of [ 599-04-2 ]

CAS No. :599-04-2 MDL No. :MFCD00005392
Formula : C6H10O3 Boiling Point : -
Linear Structure Formula :(CH3)2CCH2OC(O)CH(OH) InChI Key :SERHXTVXHNVDKA-BYPYZUCNSA-N
M.W : 130.14 Pubchem ID :439368
Synonyms :
D-(-)-Pantolactone
Chemical Name :(R)-3-Hydroxy-4,4-dimethyldihydrofuran-2(3H)-one

Calculated chemistry of [ 599-04-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.83
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 31.03
TPSA : 46.53 ?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) : -6.77 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.31
Log Po/w (XLOGP3) : 0.46
Log Po/w (WLOGP) : -0.07
Log Po/w (MLOGP) : 0.0
Log Po/w (SILICOS-IT) : 0.78
Consensus Log Po/w : 0.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.94
Solubility : 15.1 mg/ml ; 0.116 mol/l
Class : Very soluble
Log S (Ali) : -1.01
Solubility : 12.8 mg/ml ; 0.0987 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.54
Solubility : 37.6 mg/ml ; 0.289 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.17

Safety of [ 599-04-2 ]

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

Application In Synthesis of [ 599-04-2 ]

* 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 [ 599-04-2 ]

[ 599-04-2 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 156-87-6 ]
  • [ 599-04-2 ]
  • [ 81-13-0 ]
YieldReaction ConditionsOperation in experiment
95% With triethylamine; In ethanol; at 160℃; for 3.0h;Microwave irradiation; Step 1 : (R)-2, 4-Dihydroxy-N-(3-hydroxy-propyl)-3, 3-dimethyl-butyramideTo a solution of D-pantolactone (0.5 g, 1 eq) in dry EtOH (5 mL) in a microwave vial were added 3-amino-propan-1-ol (0.53 mL, 1.5 eq), Et3N (0.54 mL, 1 eq) and irradiated with MW radiation at 160C for 3 h. After this time, the reaction mixture wasconcentrated and purified by silica gel column chromatography to afford the product as a white solid (800 mg, 95%).1H NMR (400 MHz, DMSO d6): delta 7.70 (t, J = 4.0 Hz, 1 H), 5.32 (d, J = 4.0 Hz, H), 4.48-4.42 (m, 2H), 3.68 (d, J = 8.0 Hz, 1 H), 3.40 (dd, J = 4.0, 8.0 Hz, 2H), 3.31-3.26 (m, 1 H), 3.19-3.07 (m, 3H), 2.56-2.52 (m, 2H), 0.78 (s, 3H), 0.76 (s, 3H).
at 60℃; for 5.0h; Preparation of Panthenol:A 1 l four-neck flask was initially charged with 150 g of 3-aminopropanol. While stirring, 260 g of D-pantolactone were added slowly at room temperature. After the addition had ended, the reaction mixture was heated to 60 C. and stirred for a further 5 hours. The D-pantolactone used was washed twice beforehand with methyl tert-butyl ether (MTBE) and then dried.The crude panthenol obtained by the reaction of 3-aminopropanol and D-pantolactone was subsequently degassed and distilled.The degassing was performed in a thin-film evaporator at a pressure of 0.027 mbar, a bottom temperature of 80 C. and a lamellar speed of 280 rpm. After the degassing, the apparatus was cleaned by repeatedly purging with demineralized water and 2-propanol with subsequent drying under reduced pressure.Subsequently, the degassed panthenol was distilled. The distillation was performed in the same apparatus in which the degassing had already been undertaken. The bottom temperature was 120 C., the pressure 0.027 mbar and the lamellar speed 800 rpm.In the internal condenser, at a cooling coil temperature of 60 C., panthenol was obtained.
  • 2
  • [ 599-04-2 ]
  • [ 66634-97-7 ]
  • (3R)-(-)-(4,4-dimethyl-2-oxotetrahydrofuran-3-yl) 2,4-dimethyl-2-pentenoate [ No CAS ]
  • (3R)-(-)-(4,4-dimethyl-2-oxotetrahydrofuran-3-yl) 2,4-dimethyl-2-pentenoate [ No CAS ]
  • 3
  • [ 60646-30-2 ]
  • [ 599-04-2 ]
  • C6H10O3*C16H11F3O [ No CAS ]
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Technical Information

? Acyl Group Substitution ? Appel Reaction ? Baeyer-Villiger Oxidation ? Barbier Coupling Reaction ? Baylis-Hillman Reaction ? Bouveault-Blanc Reduction ? Bucherer-Bergs Reaction ? Buchwald-Hartwig C-N Bond and C-O Bond Formation Reactions ? Catalytic Hydrogenation ? Chugaev Reaction ? Clemmensen Reduction ? Complex Metal Hydride Reductions ? Corey-Bakshi-Shibata (CBS) Reduction ? Corey-Chaykovsky Reaction ? Corey-Kim Oxidation ? Dess-Martin Oxidation ? Ester Cleavage ? Fischer Indole Synthesis ? Grignard Reaction ? Henry Nitroaldol Reaction ? Horner-Wadsworth-Emmons Reaction ? Hydride Reductions ? Jones Oxidation ? Lawesson's Reagent ? Leuckart-Wallach Reaction ? Martin's Sulfurane Dehydrating Reagent ? McMurry Coupling ? Meerwein-Ponndorf-Verley Reduction ? Mitsunobu Reaction ? Moffatt Oxidation ? Oxidation of Alcohols by DMSO ? Passerini Reaction ? Paternò-Büchi Reaction ? Petasis Reaction ? Peterson Olefination ? Pictet-Spengler Tetrahydroisoquinoline Synthesis ? Preparation of Alcohols ? Preparation of Aldehydes and Ketones ? Preparation of Amines ? Prins Reaction ? Reactions of Alcohols ? Reactions of Aldehydes and Ketones ? Reactions of Amines ? Reactions with Organometallic Reagents ? Reformatsky Reaction ? Ritter Reaction ? Robinson Annulation ? Schlosser Modification of the Wittig Reaction ? Schmidt Reaction ? Sharpless Olefin Synthesis ? Specialized Acylation Reagents-Carbodiimides and Related Reagents ? Specialized Acylation Reagents-Ketenes ? Stobbe Condensation ? Swern Oxidation ? Tebbe Olefination ? Ugi Reaction ? Wittig Reaction ? Wolff-Kishner Reduction
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