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Chemical Structure| 112-39-0 Chemical Structure| 112-39-0

Structure of Methyl palmitate
CAS No.: 112-39-0

Chemical Structure| 112-39-0

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CAS No.: 112-39-0

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Synonyms: Methyl hexadecanoate; Palmitic acid methyl ester; C16:0 Methyl ester

4.5 *For Research Use Only !

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Product Details of [ 112-39-0 ]

CAS No. :112-39-0
Formula : C17H34O2
M.W : 270.45
SMILES Code : CCCCCCCCCCCCCCCC(OC)=O
Synonyms :
Methyl hexadecanoate; Palmitic acid methyl ester; C16:0 Methyl ester
MDL No. :MFCD00008994
InChI Key :FLIACVVOZYBSBS-UHFFFAOYSA-N
Pubchem ID :8181

Safety of [ 112-39-0 ]

GHS Pictogram:
Signal Word:Warning
Hazard Statements:H315-H319-H335
Precautionary Statements:P261-P305+P351+P338

Computational Chemistry of [ 112-39-0 ] Show Less

Physicochemical Properties

Num. heavy atoms 19
Num. arom. heavy atoms 0
Fraction Csp3 0.94
Num. rotatable bonds 15
Num. H-bond acceptors 2.0
Num. H-bond donors 0.0
Molar Refractivity 85.12
TPSA ?

Topological Polar Surface Area: Calculated from
Ertl P. et al. 2000 J. Med. Chem.

26.3 ?2

Lipophilicity

Log Po/w (iLOGP)?

iLOGP: in-house physics-based method implemented from
Daina A et al. 2014 J. Chem. Inf. Model.

4.41
Log Po/w (XLOGP3)?

XLOGP3: Atomistic and knowledge-based method calculated by
XLOGP program, version 3.2.2, courtesy of CCBG, Shanghai Institute of Organic Chemistry

7.38
Log Po/w (WLOGP)?

WLOGP: Atomistic method implemented from
Wildman SA and Crippen GM. 1999 J. Chem. Inf. Model.

5.64
Log Po/w (MLOGP)?

MLOGP: Topological method implemented from
Moriguchi I. et al. 1992 Chem. Pharm. Bull.
Moriguchi I. et al. 1994 Chem. Pharm. Bull.
Lipinski PA. et al. 2001 Adv. Drug. Deliv. Rev.

4.44
Log Po/w (SILICOS-IT)?

SILICOS-IT: Hybrid fragmental/topological method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

5.84
Consensus Log Po/w?

Consensus Log Po/w: Average of all five predictions

5.54

Water Solubility

Log S (ESOL):?

ESOL: Topological method implemented from
Delaney JS. 2004 J. Chem. Inf. Model.

-5.18
Solubility 0.0018 mg/ml ; 0.00000667 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Moderately soluble
Log S (Ali)?

Ali: Topological method implemented from
Ali J. et al. 2012 J. Chem. Inf. Model.

-7.76
Solubility 0.00000468 mg/ml ; 0.0000000173 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble
Log S (SILICOS-IT)?

SILICOS-IT: Fragmental method calculated by
FILTER-IT program, version 1.0.2, courtesy of SILICOS-IT, http://www.silicos-it.com

-6.01
Solubility 0.000264 mg/ml ; 0.000000975 mol/l
Class?

Solubility class: Log S scale
Insoluble < -10 < Poorly < -6 < Moderately < -4 < Soluble < -2 Very < 0 < Highly

Poorly soluble

Pharmacokinetics

GI absorption?

Gatrointestinal absorption: according to the white of the BOILED-Egg

 High
BBB permeant?

BBB permeation: according to the yolk of the BOILED-Egg

 Yes
P-gp substrate?

P-glycoprotein substrate: SVM model built on 1033 molecules (training set)
and tested on 415 molecules (test set)
10-fold CV: ACC=0.72 / AUC=0.77
External: ACC=0.88 / AUC=0.94

 No
CYP1A2 inhibitor?

Cytochrome P450 1A2 inhibitor: SVM model built on 9145 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.83 / AUC=0.90
External: ACC=0.84 / AUC=0.91

 Yes
CYP2C19 inhibitor?

Cytochrome P450 2C19 inhibitor: SVM model built on 9272 molecules (training set)
and tested on 3000 molecules (test set)
10-fold CV: ACC=0.80 / AUC=0.86
External: ACC=0.80 / AUC=0.87

 No
CYP2C9 inhibitor?

Cytochrome P450 2C9 inhibitor: SVM model built on 5940 molecules (training set)
and tested on 2075 molecules (test set)
10-fold CV: ACC=0.78 / AUC=0.85
External: ACC=0.71 / AUC=0.81

 No
CYP2D6 inhibitor?

Cytochrome P450 2D6 inhibitor: SVM model built on 3664 molecules (training set)
and tested on 1068 molecules (test set)
10-fold CV: ACC=0.79 / AUC=0.85
External: ACC=0.81 / AUC=0.87

 No
CYP3A4 inhibitor?

Cytochrome P450 3A4 inhibitor: SVM model built on 7518 molecules (training set)
and tested on 2579 molecules (test set)
10-fold CV: ACC=0.77 / AUC=0.85
External: ACC=0.78 / AUC=0.86

 No
Log Kp (skin permeation)?

Skin permeation: QSPR model implemented from
Potts RO and Guy RH. 1992 Pharm. Res.

-2.71 cm/s

Druglikeness

Lipinski?

Lipinski (Pfizer) filter: implemented from
Lipinski CA. et al. 2001 Adv. Drug Deliv. Rev.
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

 1.0
Ghose?

Ghose filter: implemented from
Ghose AK. et al. 1999 J. Comb. Chem.
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

 None
Veber?

Veber (GSK) filter: implemented from
Veber DF. et al. 2002 J. Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

 1.0
Egan?

Egan (Pharmacia) filter: implemented from
Egan WJ. et al. 2000 J. Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

 0.0
Muegge?

Muegge (Bayer) filter: implemented from
Muegge I. et al. 2001 J. Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤ 15
H-bond acc. ≤ 10
H-bond don. ≤ 5

 1.0
Bioavailability Score?

Abbott Bioavailability Score: Probability of F > 10% in rat
implemented from
Martin YC. 2005 J. Med. Chem.

0.55

Medicinal Chemistry

PAINS?

Pan Assay Interference Structures: implemented from
Baell JB. & Holloway GA. 2010 J. Med. Chem.

0.0 alert
Brenk?

Structural Alert: implemented from
Brenk R. et al. 2008 ChemMedChem

0.0 alert: heavy_metal
Leadlikeness?

Leadlikeness: implemented from
Teague SJ. 1999 Angew. Chem. Int. Ed.
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤ 7

 No; 1 violation:MW<2.0
Synthetic accessibility?

Synthetic accessibility score: from 1 (very easy) to 10 (very difficult)
based on 1024 fragmental contributions (FP2) modulated by size and complexity penaties,
trained on 12'782'590 molecules and tested on 40 external molecules (r2 = 0.94)

 2.53

Application In Synthesis of [ 112-39-0 ]

* 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 [ 112-39-0 ]

[ 112-39-0 ] Synthesis Path-Downstream   1~7

  • 1
  • [ 50-00-0 ]
  • [ 57-10-3 ]
  • [ 112-39-0 ]
  • [ 628-97-7 ]
  • 2
  • [ 67-56-1 ]
  • [ 628-97-7 ]
  • [ 112-39-0 ]
  • 3
  • [ 112-39-0 ]
  • [ 3929-47-3 ]
  • 3-(3,4-dimethoxyphenyl)propyl palmitate [ No CAS ]
  • 4
  • [ 112-39-0 ]
  • [ 7664-41-7 ]
  • [ 629-54-9 ]
YieldReaction ConditionsOperation in experiment
91% sodium methylate; In ethylene glycol; at 65℃; for 8h;Conversion of starting material; Palmitamide Starting Materials Methyl palmitate 0.5 mol (135 g) Ammonia Excess, bubbled through the system. Sodium methoxide (catalyst) 5 g. Ethylene Glycol 50 g. Operating Conditions Pressure Atmospheric Temperature/time regime 65 C./8 h. Reaction Progress Monitored by means of the qualitative ferric hydroxamate test for esters. Work-up The reaction mass was cooled, transfered to a beaker, diluted with 500 mL methanol and 200 mL water, stirred for 30 minutes and filtered. The filter cake was then washed with water, drained and dried at 70-80 C. overnight. 116 g. of white powdery crystals (m.p. 102-103 C.) were obtained (literature m.p. 106-107 C.); the IR spectrum (KBr pellet) shows the ?amide I Band? at 1647.42CM-1 and the ?C-N Stretch? at 1421.72 CM-1. Yield 91%
  • 5
  • [ 112-39-0 ]
  • [ 50-81-7 ]
  • [ 137-66-6 ]
  • 6
  • [ 112-39-0 ]
  • [ 127-47-9 ]
  • [ 79-81-2 ]
YieldReaction ConditionsOperation in experiment
96% With sodium hydroxide; In methanol; at 55℃; under 11.2511 - 16.5017 Torr; for 3.0h;Large scale; To 3000 kg of the compound of formula (la) which is known as Vitamin A acetate, in its crystalline form, 2750 kg of compound of formula (I la) which is known as methyl palmitate have been added. Afterwards 10 kg of NaOH have been dissolved in about 60 I of methanol, which was then added to the mixture of Vitamin A acetate and methyl palmitate. This reaction mixture was heated up to 55C and the pressure was reduced to about 1500 - 2200 Pa. The reaction time was about 3 hours. During this process the main side product (methyl acetate) was removed continuously by distillation. The reaction was stopped by the addition of water and CO2. Afterwards the compound of formula (Ilia) which is known as Vitamin A palmitate was isolated from the reaction solution by extraction. The yield of compound of formula (Ilia) was 96%.
  • 7
  • [ 112-39-0 ]
  • [ 68-26-8 ]
  • [ 79-81-2 ]
YieldReaction ConditionsOperation in experiment
94% at 60℃; under 0.750075 Torr; for 3.0h;Large scale; 3.28 kg of vitamin A acetate and 16.5 g of potassium methoxide were added to 33 L of methanol under nitrogen protection, and the reaction was carried out at 30 C for about 3hour;After completion of the reaction, it was concentrated to dryness under reduced pressure at 40 C to give a yellow oil as a vitamin A alcohol.The obtained vitamin A alcohol was mixed with 2.80 kg of methyl palmitate.The mixture was heated to 60 C and then the pressure was reduced to about 100 Pa for about 3 hours.The reaction was terminated by nitrogen gas, and 20 L of n-hexane and 165 g of activated carbon were added.After decolorizing for 30 minutes, the silica gel was filtered, and the filtrate was concentrated to dryness under reduced pressure.A pale yellow oil of 4.93 kg was obtained with a yield of 94%.The obtained oil was analyzed according to the method of the United States Pharmacopoeia USP28, and the result showed that the purity of vitamin A palmitate was 1.77 million IU/g.
 

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