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[ CAS No. 1120-48-5 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
Accessible (Haz class 3, 4, 5 or 8), International USD 200+
Chemical Structure| 1120-48-5
Chemical Structure| 1120-48-5
Structure of 1120-48-5 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 1120-48-5 ]

Related Doc. of [ 1120-48-5 ]

Alternatived Products of [ 1120-48-5 ]
Product Citations

Product Details of [ 1120-48-5 ]

CAS No. :1120-48-5 MDL No. :MFCD00009557
Formula : C16H35N Boiling Point : No data available
Linear Structure Formula :HN((CH2)7CH3)2 InChI Key :LAWOZCWGWDVVSG-UHFFFAOYSA-N
M.W : 241.46 Pubchem ID :3094
Synonyms :

Calculated chemistry of [ 1120-48-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 14
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 81.83
TPSA : 12.03 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -3.07 cm/s

Lipophilicity

Log Po/w (iLOGP) : 4.54
Log Po/w (XLOGP3) : 6.63
Log Po/w (WLOGP) : 5.3
Log Po/w (MLOGP) : 4.45
Log Po/w (SILICOS-IT) : 5.48
Consensus Log Po/w : 5.28

Druglikeness

Lipinski : 1.0
Ghose : None
Veber : 1.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.59
Solubility : 0.00621 mg/ml ; 0.0000257 mol/l
Class : Moderately soluble
Log S (Ali) : -6.68
Solubility : 0.00005 mg/ml ; 0.000000207 mol/l
Class : Poorly soluble
Log S (SILICOS-IT) : -6.38
Solubility : 0.000101 mg/ml ; 0.000000417 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 3.0
Synthetic accessibility : 2.03

Safety of [ 1120-48-5 ]

Signal Word:Danger Class:8
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P301+P330+P331-P303+P361+P353-P304+P340+P310-P305+P351+P338+P310-P363-P391-P405-P501 UN#:2735
Hazard Statements:H302-H314-H410 Packing Group:Ⅲ
GHS Pictogram:

Application In Synthesis of [ 1120-48-5 ]

* 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 [ 1120-48-5 ]

[ 1120-48-5 ] Synthesis Path-Downstream   1~6

  • 1
  • [ 110-91-8 ]
  • [ 111-86-4 ]
  • [ 13063-60-0 ]
  • [ 1120-48-5 ]
YieldReaction ConditionsOperation in experiment
81%; 18% With platinum-nickel nanoclusters on activated carbon; hydrogen; at 180℃; under 760.051 Torr;Flow reactor; General procedure: The reactions were performed in a flow-through reactor at atmospheric pressure and temperature 160-230. The reduced humid catalyst was loaded in the reactor between the glass layers of the nozzle and dried in a hydrogen stream at 120 prior to the reaction. The laboratory-grade reaction was a 12Kh18N10T steel tube (inner diameter 9 mm) put in an electric oven (heating zone height 50 mm). Temperature in the reactor was measured using a thermocouple. Hydrogen feed was adjusted using a GV-7 hydrogen generator. The feeding rate of the starting amines was 0.9 and 3.6 L kgcat-1 h-1 and that of hydrogen was 0.5 L h-1 gcat-1 at atmospheric pressure.
  • 2
  • [ 67-56-1 ]
  • [ 111-86-4 ]
  • [ 7378-99-6 ]
  • [ 2439-54-5 ]
  • [ 1120-48-5 ]
  • n-octylmethanimine [ No CAS ]
YieldReaction ConditionsOperation in experiment
56%Chromat.; 18%Chromat.; 10%Chromat.; 12%Chromat. With platinum-doped magnesium oxide; sodium hydroxide; at 150℃; under 750.075 Torr; for 36h;Inert atmosphere; Autoclave; General procedure: After the reduction under a flow of H2 at 300C for 0.5h, we carried out catalytic tests without exposing the catalyst to air as follows. Methanol (30mmol) was injected to the reduced catalyst inside the glass tube through a septum inlet, thus the catalyst was covered with a layer of methanol to restrict it from air exposure. After removal of the septum under air, amine (1mmol), solid NaOH (1mmol), n-dodecane (0.25mmol) and a magnetic stirrer bar were placed in the tube. The tube was inserted into a stainless-steel autoclave (28cm3) and purged with N2 gas. Finally, the resulting mixture was heated at 150C and stirred under 1barN2. For the model reaction of n-octylamine, the catalyst screening, optimization of reaction conditions, kinetic studies and control reactions, the conversion of n-octylamine and yields of products were determined by GC analyses, using n-dodecane as an internal standard by applying the GC sensitivity of the isolated or commercial products. For the substrate scope study, the products were isolated by column chromatography with silica gel 60 (spherical, 60-100mum, Kanto Chemical Co., Ltd.) using hexane/ethyl acetate or ethyl acetate/methanol as the eluting solvent. The yields of the isolated amine derivatives were determined and identified by 1H and 13C NMR and GC-MS methods.
  • 3
  • [ 67-56-1 ]
  • [ 111-86-4 ]
  • [ 7378-99-6 ]
  • [ 2439-54-5 ]
  • [ 1120-48-5 ]
YieldReaction ConditionsOperation in experiment
62%Chromat.; 11%Chromat.; 5%Chromat. With rhodium contaminated with carbon; sodium hydroxide; at 150℃; under 750.075 Torr; for 36h;Inert atmosphere; Autoclave; General procedure: After the reduction under a flow of H2 at 300C for 0.5h, we carried out catalytic tests without exposing the catalyst to air as follows. Methanol (30mmol) was injected to the reduced catalyst inside the glass tube through a septum inlet, thus the catalyst was covered with a layer of methanol to restrict it from air exposure. After removal of the septum under air, amine (1mmol), solid NaOH (1mmol), n-dodecane (0.25mmol) and a magnetic stirrer bar were placed in the tube. The tube was inserted into a stainless-steel autoclave (28cm3) and purged with N2 gas. Finally, the resulting mixture was heated at 150C and stirred under 1barN2. For the model reaction of n-octylamine, the catalyst screening, optimization of reaction conditions, kinetic studies and control reactions, the conversion of n-octylamine and yields of products were determined by GC analyses, using n-dodecane as an internal standard by applying the GC sensitivity of the isolated or commercial products. For the substrate scope study, the products were isolated by column chromatography with silica gel 60 (spherical, 60-100mum, Kanto Chemical Co., Ltd.) using hexane/ethyl acetate or ethyl acetate/methanol as the eluting solvent. The yields of the isolated amine derivatives were determined and identified by 1H and 13C NMR and GC-MS methods.
  • 4
  • [ 67-56-1 ]
  • [ 111-86-4 ]
  • [ 7378-99-6 ]
  • [ 2439-54-5 ]
  • [ 1120-48-5 ]
  • [ 4455-26-9 ]
YieldReaction ConditionsOperation in experiment
55%Chromat.; 14%Chromat.; 6%Chromat.; 12%Chromat. With iridium on carbon; sodium hydroxide; at 150℃; under 750.075 Torr; for 36h;Inert atmosphere; Autoclave; General procedure: After the reduction under a flow of H2 at 300C for 0.5h, we carried out catalytic tests without exposing the catalyst to air as follows. Methanol (30mmol) was injected to the reduced catalyst inside the glass tube through a septum inlet, thus the catalyst was covered with a layer of methanol to restrict it from air exposure. After removal of the septum under air, amine (1mmol), solid NaOH (1mmol), n-dodecane (0.25mmol) and a magnetic stirrer bar were placed in the tube. The tube was inserted into a stainless-steel autoclave (28cm3) and purged with N2 gas. Finally, the resulting mixture was heated at 150C and stirred under 1barN2. For the model reaction of n-octylamine, the catalyst screening, optimization of reaction conditions, kinetic studies and control reactions, the conversion of n-octylamine and yields of products were determined by GC analyses, using n-dodecane as an internal standard by applying the GC sensitivity of the isolated or commercial products. For the substrate scope study, the products were isolated by column chromatography with silica gel 60 (spherical, 60-100mum, Kanto Chemical Co., Ltd.) using hexane/ethyl acetate or ethyl acetate/methanol as the eluting solvent. The yields of the isolated amine derivatives were determined and identified by 1H and 13C NMR and GC-MS methods.
  • 5
  • [ 67-56-1 ]
  • [ 111-86-4 ]
  • [ 2439-54-5 ]
  • [ 1120-48-5 ]
  • n-octylmethanimine [ No CAS ]
YieldReaction ConditionsOperation in experiment
8%Chromat.; 9%Chromat.; 22%Chromat. With silica-supported platinum; sodium hydroxide; at 150℃; under 750.075 Torr; for 36h;Inert atmosphere; Autoclave; General procedure: After the reduction under a flow of H2 at 300C for 0.5h, we carried out catalytic tests without exposing the catalyst to air as follows. Methanol (30mmol) was injected to the reduced catalyst inside the glass tube through a septum inlet, thus the catalyst was covered with a layer of methanol to restrict it from air exposure. After removal of the septum under air, amine (1mmol), solid NaOH (1mmol), n-dodecane (0.25mmol) and a magnetic stirrer bar were placed in the tube. The tube was inserted into a stainless-steel autoclave (28cm3) and purged with N2 gas. Finally, the resulting mixture was heated at 150C and stirred under 1barN2. For the model reaction of n-octylamine, the catalyst screening, optimization of reaction conditions, kinetic studies and control reactions, the conversion of n-octylamine and yields of products were determined by GC analyses, using n-dodecane as an internal standard by applying the GC sensitivity of the isolated or commercial products. For the substrate scope study, the products were isolated by column chromatography with silica gel 60 (spherical, 60-100mum, Kanto Chemical Co., Ltd.) using hexane/ethyl acetate or ethyl acetate/methanol as the eluting solvent. The yields of the isolated amine derivatives were determined and identified by 1H and 13C NMR and GC-MS methods.
  • 6
  • [ 67-56-1 ]
  • [ 111-86-4 ]
  • [ 2439-54-5 ]
  • [ 1120-48-5 ]
  • [ 4455-26-9 ]
  • n-octylmethanimine [ No CAS ]
YieldReaction ConditionsOperation in experiment
7%Chromat.; 22%Chromat.; 9%Chromat.; 33%Chromat. With sodium hydroxide; at 150℃; under 750.075 Torr; for 36h;Inert atmosphere; Autoclave; General procedure: After the reduction under a flow of H2 at 300C for 0.5h, we carried out catalytic tests without exposing the catalyst to air as follows. Methanol (30mmol) was injected to the reduced catalyst inside the glass tube through a septum inlet, thus the catalyst was covered with a layer of methanol to restrict it from air exposure. After removal of the septum under air, amine (1mmol), solid NaOH (1mmol), n-dodecane (0.25mmol) and a magnetic stirrer bar were placed in the tube. The tube was inserted into a stainless-steel autoclave (28cm3) and purged with N2 gas. Finally, the resulting mixture was heated at 150C and stirred under 1barN2. For the model reaction of n-octylamine, the catalyst screening, optimization of reaction conditions, kinetic studies and control reactions, the conversion of n-octylamine and yields of products were determined by GC analyses, using n-dodecane as an internal standard by applying the GC sensitivity of the isolated or commercial products. For the substrate scope study, the products were isolated by column chromatography with silica gel 60 (spherical, 60-100mum, Kanto Chemical Co., Ltd.) using hexane/ethyl acetate or ethyl acetate/methanol as the eluting solvent. The yields of the isolated amine derivatives were determined and identified by 1H and 13C NMR and GC-MS methods.
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