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[ CAS No. 81-13-0 ] {[proInfo.proName]}

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Chemical Structure| 81-13-0
Chemical Structure| 81-13-0
Structure of 81-13-0 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 81-13-0 ]

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Product Details of [ 81-13-0 ]

CAS No. :81-13-0 MDL No. :MFCD00065006
Formula : C9H19NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :-
M.W : 205.25 Pubchem ID :-
Synonyms :
Dexpanthenol;D-Pantothenyl alcohol;Bepantol;EC 201-327-3;Ilopan;Pantothenol
Chemical Name :(R)-2,4-Dihydroxy-N-(3-hydroxypropyl)-3,3-dimethylbutanamide

Calculated chemistry of [ 81-13-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.89
Num. rotatable bonds : 7
Num. H-bond acceptors : 4.0
Num. H-bond donors : 4.0
Molar Refractivity : 51.6
TPSA : 89.79 ?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) : -8.19 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.42
Log Po/w (XLOGP3) : -0.9
Log Po/w (WLOGP) : -1.14
Log Po/w (MLOGP) : -0.69
Log Po/w (SILICOS-IT) : -0.06
Consensus Log Po/w : -0.27

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.08
Solubility : 169.0 mg/ml ; 0.825 mol/l
Class : Very soluble
Log S (Ali) : -0.5
Solubility : 64.5 mg/ml ; 0.314 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -0.65
Solubility : 45.6 mg/ml ; 0.222 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.35

Safety of [ 81-13-0 ]

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 [ 81-13-0 ]

* 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.

  • Downstream synthetic route of [ 81-13-0 ]

[ 81-13-0 ] Synthesis Path-Downstream   1~20

  • 1
  • [ 81-13-0 ]
  • [ 79-83-4 ]
  • 2
  • [ 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.
  • 3
  • [ 81-13-0 ]
  • [ 112-67-4 ]
  • [ 17097-25-5 ]
  • 4
  • [ 38757-64-1 ]
  • [ 81-13-0 ]
  • (E)-4,8-Dimethyl-nona-3,7-dienoic acid (R)-3-((E)-4,8-dimethyl-nona-3,7-dienoyloxy)-1-[3-((E)-4,8-dimethyl-nona-3,7-dienoyloxy)-propylcarbamoyl]-2,2-dimethyl-propyl ester [ No CAS ]
  • 5
  • [ 81-13-0 ]
  • [ 36392-06-0 ]
  • 3,7-Dimethyl-oct-6-enoic acid (R)-3-(3,7-dimethyl-oct-6-enoyloxy)-1-[3-(3,7-dimethyl-oct-6-enoyloxy)-propylcarbamoyl]-2,2-dimethyl-propyl ester [ No CAS ]
  • 6
  • [ 81-13-0 ]
  • [ 61899-99-8 ]
  • C29H47NO6 [ No CAS ]
  • 7
  • [ 81-13-0 ]
  • [ 58558-13-7 ]
  • (E)-3,7-Dimethyl-octa-2,6-dienoic acid (R)-3-((E)-3,7-dimethyl-octa-2,6-dienoyloxy)-1-[3-((E)-3,7-dimethyl-octa-2,6-dienoyloxy)-propylcarbamoyl]-2,2-dimethyl-propyl ester [ No CAS ]
  • 8
  • [ 81-13-0 ]
  • [ 76936-45-3 ]
  • (4E,8E)-5,9,13-Trimethyl-tetradeca-4,8,12-trienoic acid (R)-3-hydroxy-2,2-dimethyl-3-[3-((4E,8E)-5,9,13-trimethyl-tetradeca-4,8,12-trienoyloxy)-propylcarbamoyl]-propyl ester [ No CAS ]
  • 9
  • [ 81-13-0 ]
  • [ 76936-45-3 ]
  • (4E,8E)-5,9,13-Trimethyl-tetradeca-4,8,12-trienoic acid (R)-2,2-dimethyl-3-((4E,8E)-5,9,13-trimethyl-tetradeca-4,8,12-trienoyloxy)-1-[3-((4E,8E)-5,9,13-trimethyl-tetradeca-4,8,12-trienoyloxy)-propylcarbamoyl]-propyl ester [ No CAS ]
  • 10
  • [ 81-13-0 ]
  • [ 81790-45-6 ]
  • (E)-5,9-Dimethyl-deca-4,8-dienoic acid (R)-3-((E)-5,9-dimethyl-deca-4,8-dienoyloxy)-1-[3-((E)-5,9-dimethyl-deca-4,8-dienoyloxy)-propylcarbamoyl]-2,2-dimethyl-propyl ester [ No CAS ]
  • 11
  • [ 81-13-0 ]
  • [ 73427-31-3 ]
  • (2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienoic acid (R)-3-hydroxy-2,2-dimethyl-3-[3-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienoyloxy)-propylcarbamoyl]-propyl ester [ No CAS ]
  • 12
  • [ 81-13-0 ]
  • [ 73427-31-3 ]
  • (2E,6E)-3,7,11-Trimethyl-dodeca-2,6,10-trienoic acid (R)-2,2-dimethyl-3-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienoyloxy)-1-[3-((2E,6E)-3,7,11-trimethyl-dodeca-2,6,10-trienoyloxy)-propylcarbamoyl]-propyl ester [ No CAS ]
  • 13
  • [ 81-13-0 ]
  • (3E,7E)-4,8,12-Trimethyl-trideca-3,7,11-trienoyl chloride [ No CAS ]
  • (3E,7E)-4,8,12-Trimethyl-trideca-3,7,11-trienoic acid (R)-3-hydroxy-2,2-dimethyl-3-[3-((3E,7E)-4,8,12-trimethyl-trideca-3,7,11-trienoyloxy)-propylcarbamoyl]-propyl ester [ No CAS ]
  • 14
  • [ 81-13-0 ]
  • (3E,7E)-4,8,12-Trimethyl-trideca-3,7,11-trienoyl chloride [ No CAS ]
  • (3E,7E)-4,8,12-Trimethyl-trideca-3,7,11-trienoic acid (R)-2,2-dimethyl-3-((3E,7E)-4,8,12-trimethyl-trideca-3,7,11-trienoyloxy)-1-[3-((3E,7E)-4,8,12-trimethyl-trideca-3,7,11-trienoyloxy)-propylcarbamoyl]-propyl ester [ No CAS ]
  • 15
  • [ 81-13-0 ]
  • [ 2212-88-6 ]
  • 2-Hydroxy-4-phosphoryloxy-3,3-dimethyl-N-<3-phosphoryloxy-propyl>-butyramid [ No CAS ]
  • 16
  • [ 81-13-0 ]
  • [ 371-27-7 ]
  • N-(3'-Butanoyloxy)propyl-3,3-dimethyl-2,4-dihydroxybutanamide [ No CAS ]
  • 18
  • [ 81-13-0 ]
  • [ 7664-93-9 ]
  • Ba(MnO4)2 [ No CAS ]
  • [ 79-83-4 ]
  • 19
  • [ 81-13-0 ]
  • [ 25561-30-2 ]
  • TMS-panthenol [ No CAS ]
  • 20
  • [ 81-13-0 ]
  • [ 108-24-7 ]
  • D-panthenyl triacetate [ No CAS ]
YieldReaction ConditionsOperation in experiment
~ 78 - 80% EXAMPLE I; D-panthenol (88 grams, 0.424 moles) and polymer bound dimethylaminopyridine (2 grams) were added to a flask. Acetic anhydride (144.4 grams, 3.3 moles) was slowly added to the stirring mixture, and the resultant exotherm was controlled when the temperature reached 80 C. The mixture was heated at 80 C. and stirred for 9 hours. The flask was then fitted for vacuum distillation, and the acetic acid was removed under reduced pressure to a concentration of about 4% w/w. The catalyst (P-DMAP) was filtered out from the reaction mixture. The solution was treated with a 50% w/w solution of sodium hydroxide in a volume sufficient to neutralize the residual acetic acid, and the resultant solids of sodium acetate were removed by filtration. The residual water was then removed under vacuum to afford about 80% of the desired product, D-panthenyl triacetate. EXAMPLE II; D-panthenol (177 grams, 0.572 moles) and polymer bound dimethylaminopyridine (2.7 grams) were added to a flask. Acetic anhydride (192.5 grams, 4.4 moles) was slowly added to the stirring mixture, and the resultant exotherm was controlled when the temperature reached 80 C. The mixture was heated at 80 C. and stirred for 9 hours. The flask was then fitted for vacuum distillation, and the acetic acid was removed under reduced pressure to a concentration of about 4% w/w. The catalyst (P-DMAP) was filtered out from the reaction mixture. The solution was treated with a 50% w/w solution of sodium hydroxide in a volume sufficient to neutralize the residual acetic acid, and the resultant solids of sodium acetate were removed by filtration. The residual water was then removed under vacuum to afford about 78% of the desired product, D-panthenyl triacetate.
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