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[ CAS No. 42236-50-0 ] {[proInfo.proName]}

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Chemical Structure| 42236-50-0
Chemical Structure| 42236-50-0
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Product Details of [ 42236-50-0 ]

CAS No. :42236-50-0 MDL No. :MFCD06252255
Formula : C16H30O4 Boiling Point : -
Linear Structure Formula :- InChI Key :VSQSFRDZIRKBEF-UHFFFAOYSA-N
M.W : 286.41 Pubchem ID :20788573
Synonyms :

Calculated chemistry of [ 42236-50-0 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.88
Num. rotatable bonds : 15
Num. H-bond acceptors : 4.0
Num. H-bond donors : 0.0
Molar Refractivity : 81.6
TPSA : 52.6 Ų

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) : -4.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.97
Log Po/w (XLOGP3) : 4.68
Log Po/w (WLOGP) : 4.01
Log Po/w (MLOGP) : 3.17
Log Po/w (SILICOS-IT) : 4.58
Consensus Log Po/w : 4.08

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.57
Solubility : 0.0764 mg/ml ; 0.000267 mol/l
Class : Soluble
Log S (Ali) : -5.51
Solubility : 0.000881 mg/ml ; 0.00000307 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.88
Solubility : 0.00373 mg/ml ; 0.000013 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 2.46

Safety of [ 42236-50-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 42236-50-0 ]

* 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 [ 42236-50-0 ]

[ 42236-50-0 ] Synthesis Path-Downstream   1~21

  • 3
  • [ 42236-50-0 ]
  • [ 5876-87-9 ]
  • [ 35153-10-7 ]
YieldReaction ConditionsOperation in experiment
1: 65% 2: 5 g In ethyl acetate at 450 - 470℃; quartz tube packed with glass;
  • 4
  • [ 35289-31-7 ]
  • [ 108-24-7 ]
  • [ 42236-50-0 ]
YieldReaction ConditionsOperation in experiment
93% With sulfuric acid at 50℃; for 1h;
YieldReaction ConditionsOperation in experiment
Rk. mit KOH => Dodecandiol-(1,12);
YieldReaction ConditionsOperation in experiment
1,2-Dibrom-1,2-bis-tetrahydropyranyl-(2)-ethan 1) Ac2O, ZnCl2, 200 - 220grad, 15 Std.; 2) H2, Raney-Ni in EtOH;
  • 7
  • [ 42236-50-0 ]
  • [ 72156-96-8 ]
YieldReaction ConditionsOperation in experiment
91% With HY-Zeolite In methanol for 5h; Heating;
  • 8
  • [ 5675-51-4 ]
  • [ 42236-50-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 71 percent / stearic acid, palmitic acid / 350 °C / 260 Torr 2: 93 percent / H2SO4 / 1 h / 50 °C
Multi-step reaction with 2 steps 1: HBr 2: acetic acid
Multi-step reaction with 2 steps 1: HBr 2: acetic acid
  • 9
  • [ 42236-50-0 ]
  • [ 35289-31-7 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 98 percent / KOH / methanol; H2O / 8 h / Heating
  • 10
  • [ 42236-50-0 ]
  • [ 34010-15-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 98 percent / KOH / methanol; H2O / 8 h / Heating 3: 90 percent / bromine / CCl4 / 0.5 h / 20 °C 4: 75 percent / 18-crown-6-ether, KOH / petroleum ether / 10 h / 90 - 110 °C 5: 1) n-BuLi / 1) benzene + THF, 20 deg C, 1 h; 2) HMPTA, 20 deg C, 6 h. 6: 95 percent / hydrogen, quinoline / 5percent Pd/BaSO4 / hexane / 20 °C
Multi-step reaction with 4 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 1)bromine; 2) KOH / 1) CCl4, 0 to 1 deg C, 0.5 h; 2) ethylene glycol, 50-60 deg C, 2 h, 120-130 deg C, 12 h. 3: 1) n-BuLi / 1) benzene + THF, 20 deg C, 1 h; 2) HMPTA, 20 deg C, 6 h. 4: 95 percent / hydrogen, quinoline / 5percent Pd/BaSO4 / hexane / 20 °C
  • 11
  • [ 42236-50-0 ]
  • [ 56683-54-6 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 98 percent / KOH / methanol; H2O / 8 h / Heating 3: 90 percent / bromine / CCl4 / 0.5 h / 20 °C 4: 75 percent / 18-crown-6-ether, KOH / petroleum ether / 10 h / 90 - 110 °C 5: 1) lithium amide / 1) THF, 30-35 deg C, 0.5 h; 2) HMPTA, 20 deg C, 2 h. 6: hydrogen, quinoline / 5percent Pd/BaSO4 / hexane / 20 °C
Multi-step reaction with 4 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 1)bromine; 2) KOH / 1) CCl4, 0 to 1 deg C, 0.5 h; 2) ethylene glycol, 50-60 deg C, 2 h, 120-130 deg C, 12 h. 3: 1) lithium amide / 1) THF, 30-35 deg C, 0.5 h; 2) HMPTA, 20 deg C, 2 h. 4: hydrogen, quinoline / 5percent Pd/BaSO4 / hexane / 20 °C
  • 12
  • [ 42236-50-0 ]
  • [ 33925-73-4 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 98 percent / KOH / methanol; H2O / 8 h / Heating 3: 90 percent / bromine / CCl4 / 0.5 h / 20 °C 4: 75 percent / 18-crown-6-ether, KOH / petroleum ether / 10 h / 90 - 110 °C 5: 1) n-BuLi / 1) benzene + THF, 20 deg C, 1 h; 2) HMPTA, 20 deg C, 6 h.
Multi-step reaction with 3 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 1)bromine; 2) KOH / 1) CCl4, 0 to 1 deg C, 0.5 h; 2) ethylene glycol, 50-60 deg C, 2 h, 120-130 deg C, 12 h. 3: 1) n-BuLi / 1) benzene + THF, 20 deg C, 1 h; 2) HMPTA, 20 deg C, 6 h.
  • 13
  • [ 42236-50-0 ]
  • [ 35153-18-5 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 6 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 98 percent / KOH / methanol; H2O / 8 h / Heating 3: 90 percent / bromine / CCl4 / 0.5 h / 20 °C 4: 75 percent / 18-crown-6-ether, KOH / petroleum ether / 10 h / 90 - 110 °C 5: 1) n-BuLi / 1) benzene + THF, 20 deg C, 1 h; 2) HMPTA, 20 deg C, 6 h. 6: 97 percent / LiAlH4 / tetrahydrofuran; bis-(2-methoxy-ethyl) ether / 10 h / 140 °C
Multi-step reaction with 4 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 1)bromine; 2) KOH / 1) CCl4, 0 to 1 deg C, 0.5 h; 2) ethylene glycol, 50-60 deg C, 2 h, 120-130 deg C, 12 h. 3: 1) n-BuLi / 1) benzene + THF, 20 deg C, 1 h; 2) HMPTA, 20 deg C, 6 h. 4: 97 percent / LiAlH4 / tetrahydrofuran; bis-(2-methoxy-ethyl) ether / 10 h / 140 °C
  • 15
  • [ 42236-50-0 ]
  • [ 65686-49-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 5 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 98 percent / KOH / methanol; H2O / 8 h / Heating 3: 90 percent / bromine / CCl4 / 0.5 h / 20 °C 4: 75 percent / 18-crown-6-ether, KOH / petroleum ether / 10 h / 90 - 110 °C 5: 1) lithium amide / 1) THF, 30-35 deg C, 0.5 h; 2) HMPTA, 20 deg C, 2 h.
Multi-step reaction with 3 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 1)bromine; 2) KOH / 1) CCl4, 0 to 1 deg C, 0.5 h; 2) ethylene glycol, 50-60 deg C, 2 h, 120-130 deg C, 12 h. 3: 1) lithium amide / 1) THF, 30-35 deg C, 0.5 h; 2) HMPTA, 20 deg C, 2 h.
  • 16
  • [ 42236-50-0 ]
  • [ 96450-84-9 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 98 percent / KOH / methanol; H2O / 8 h / Heating 3: 90 percent / bromine / CCl4 / 0.5 h / 20 °C
  • 17
  • [ 42236-50-0 ]
  • [ 96450-85-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 2 steps 1: 65 percent / ethyl acetate / 450 - 470 °C / quartz tube packed with glass 2: 12.8 g / bromine / CCl4 / 0.5 h / 0 - 1 °C
  • 18
  • [ 111-24-0 ]
  • [ 42236-50-0 ]
YieldReaction ConditionsOperation in experiment
Multi-step reaction with 3 steps 1: magnesium; diethyl ether / durch Einw. von Chlordimethylaether auf das Reaktionsprodukt anfangs unter Kuehlung, spaeter auf dem Wasserbad 2: HBr 3: acetic acid
Multi-step reaction with 3 steps 1: magnesium; diethyl ether / durch Einw. von Chlordimethylaether auf das Reaktionsprodukt anfangs unter Kuehlung, spaeter auf dem Wasserbad 2: HBr 3: acetic acid
  • 20
  • [ 42236-50-0 ]
  • [ 5675-51-4 ]
YieldReaction ConditionsOperation in experiment
With methanol; potassium hydroxide at 60℃; for 1.5h;
  • 21
  • [ 5675-51-4 ]
  • [ 64-19-7 ]
  • [ 72156-96-8 ]
  • [ 42236-50-0 ]
YieldReaction ConditionsOperation in experiment
85.1% With sulfuric acid In toluene at 80 - 85℃; for 10h; Reflux; 12-Hydroxydodecyl Acetate (3). 30.3 g (0.15 mol) 1,12-dodecanediol was added into a 500-mL three-necked flaskwith a magnetic bean. The three-necked flask was fitted with the constant pressure funnel, thermometer and condenser.Then, 0.7 mL of concentrated sulfuric acid was added dropwise into the reaction system under stirring. Subsequently,14.4 mL (0.25 mol) of glacial acetic acid (diluted with 50 mL of toluene) was added dropwise into the reaction system througha pressure funnel. After adding the glacial acetic acid, the system was heated to 80-85°C for 10 h. The completion of the reaction was monitored by TLC. While the reaction finished, the mixture was evaporated under reduced pressure and theresidue was poured into 350 ml of ice water, which was neutralized with saturated sodium carbonate solution and extractedwith ethyl acetate (50 mL × 3). The organic layer was dried over sodium sulfate and purified by column chromatography(petroleum ether [PE]-EtOAc, 5:1) to obtain 12-hydroxydodecyl acetate (28.56 g) in a 85.1% yield. The by-product of doubleesterification was also formed in this reaction, which was also isolated. 12-Hydroxydodecyl Acetate (3). Colorless oil, Rf 0.35 (PE-EtOAc, 10:1). IR (νmax, cm-1): 3445 (OH), 2965-2845(C-H), 1742 (C=O), 1013 (C-O). 1H NMR (400 MHz, CDCl3, δ, ppm, J/Hz): 1.23-1.27 (16H, m, (CH2)8), 1.52-1.61 (4H,m, CH2-2, 11), 2.05 (3H, s, OCOCH3), 2.27 (1H, s, OH), 3.61 (2H, t, J = 6.6, HOCH2), 4.02 (2H, t, J = 6.8, CH2OAc).13C NMR (100 MHz, CDCl3, δ, ppm): 171.1, 65.5, 63.7, 32.7, 29.7, 29.5, 29.3, 29.0, 25.7, 25.5, 20.9.
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