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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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Product Details of [ 599-04-2 ]

CAS No. :599-04-2 MDL No. :MFCD00005392
Formula : C6H10O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SERHXTVXHNVDKA-BYPYZUCNSA-N
M.W : 130.14 Pubchem ID :439368
Synonyms :
D-(-)-Pantolactone

Calculated chemistry of [ 599-04-2 ]

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 Ų

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.

  • Upstream synthesis route of [ 599-04-2 ]
  • Downstream synthetic route of [ 599-04-2 ]

[ 599-04-2 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 156-87-6 ]
  • [ 599-04-2 ]
  • [ 81-13-0 ]
Reference: [1] Barell-Festschr. <Basel 1946> S.86,
[2] Patent: US2413077, 1943, ,
[3] Patent: CH227706, 1942, ,
[4] Patent: CH239754, 1944, ,
[5] Patent: US2012/149903, 2012, A1, . Location in patent: Page/Page column 10
  • 2
  • [ 15206-55-0 ]
  • [ 13031-04-4 ]
  • [ 21210-43-5 ]
  • [ 20698-91-3 ]
  • [ 79-50-5 ]
  • [ 599-04-2 ]
Reference: [1] Catalysis Communications, 2011, vol. 12, # 15, p. 1410 - 1414
  • 3
  • [ 36321-40-1 ]
  • [ 599-04-2 ]
  • [ 137-08-6 ]
YieldReaction ConditionsOperation in experiment
71% Milling 3-Aminopropionic acid (4.45 g, 0.05 mol), calcium oxide (1.68 g, 0.03 mol) were added to a 100 mL ball mill, Sodium chloride (12.26 g),Then add two iron balls with a diameter of 30 mm.Perform a mechanical ball mill for 30 min (frequency 30 Hz) The reaction mixture is reacted. to(6.50 g, 0.05 mol), sodium chloride (13 g), ball mill Rate 30 Hz, after 30 min, add the previous step after the ball mill solid powder. Ball mill frequency 30 Hz, time 30 min, take The reaction mixture was removed and the product was dissolved in methanol (85 mL), filtered and concentrated to crystallize. The product was filtered and dried to give a white powder Vitamin B5 (8.45 g, yield 71percent).
Reference: [1] Patent: CN106748873, 2017, A, . Location in patent: Paragraph 0017; 0018; 0019; 0020; 0021
  • 4
  • [ 16690-93-0 ]
  • [ 599-04-2 ]
  • [ 137-08-6 ]
Reference: [1] Patent: WO2009/16025, 2009, A1, . Location in patent: Page/Page column 8; 10; 12-14
  • 5
  • [ 16690-93-0 ]
  • [ 599-04-2 ]
  • [ 867-81-2 ]
YieldReaction ConditionsOperation in experiment
76.3 g for 3 h; Reflux 55.5 g of sodium β-alaninate,Pantolactone 65 grams,Dissolved in 350 ml of absolute ethanol,Heated to reflux for 3 hours,Filtered while still hotThe reaction vessel was washed with 50 ml of ethanol,After the washing solution was filtered and the reaction mixture was combined,The filtrate was placed at 0 for 5 days,Filter, wash the solid with a little ethanol,Drying to constant weight at room temperature under reduced pressure,Got 76.3 grams of white crystalline powder,Which is the sodium D-pantothenate crystal described in GB565976.
Reference: [1] Patent: CN104761463, 2017, B, . Location in patent: Paragraph 0032; 0033
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