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[ CAS No. 56-34-8 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 56-34-8
Chemical Structure| 56-34-8
Structure of 56-34-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 56-34-8 ]

CAS No. :56-34-8 MDL No. :MFCD00011828
Formula : C8H20ClN Boiling Point : -
Linear Structure Formula :- InChI Key :YMBCJWGVCUEGHA-UHFFFAOYSA-M
M.W : 165.70 Pubchem ID :5946
Synonyms :
TEA chloride

Calculated chemistry of [ 56-34-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 48.8
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -9.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : -2.09
Log Po/w (XLOGP3) : -3.15
Log Po/w (WLOGP) : -1.11
Log Po/w (MLOGP) : -1.15
Log Po/w (SILICOS-IT) : 1.2
Consensus Log Po/w : -1.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 3.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : 1.38
Solubility : 3990.0 mg/ml ; 24.1 mol/l
Class : Highly soluble
Log S (Ali) : 3.72
Solubility : 865000.0 mg/ml ; 5220.0 mol/l
Class : Highly soluble
Log S (SILICOS-IT) : -3.07
Solubility : 0.142 mg/ml ; 0.000859 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 56-34-8 ]

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 [ 56-34-8 ]

* 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 [ 56-34-8 ]
  • Downstream synthetic route of [ 56-34-8 ]

[ 56-34-8 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 56-34-8 ]
  • [ 108-18-9 ]
  • [ 7087-68-5 ]
YieldReaction ConditionsOperation in experiment
97.2% With potassium hydroxide In butan-1-ol at 115℃; for 7 h; 101.1 g (1.0 mol) of diisopropylamine,249.0 g (1.5 mol) of tetraethylammonium chloride,101.1 g n-butanol,112 g (2.0 mol) of potassium hydroxide was added to a 1000 ml three-necked flask,Heated to reflux,And the reaction was carried out for 7 hours after the reflux temperature (115 ° C)Cooled to room temperature,After the reaction mixture was removed from the rotary evaporator,Washed with 200 mL * 3 of deionized water,Combined to collect three times of washing the oil phase direct atmospheric distillation,Fraction collected 125-127 125.4g,That is the product DIPEA,Yield 97.2percentThe purity was 99.5percent by gas chromatography.
Reference: [1] Patent: CN106478423, 2017, A, . Location in patent: Paragraph 0018-0038
  • 2
  • [ 56-34-8 ]
  • [ 937-14-4 ]
  • [ 542-18-7 ]
  • [ 1128-76-3 ]
Reference: [1] Chemistry Letters, 1998, # 11, p. 1085 - 1086
  • 3
  • [ 2603-10-3 ]
  • [ 56-34-8 ]
Reference: [1] Patent: US4705883, 1987, A,
  • 4
  • [ 554-68-7 ]
  • [ 105-58-8 ]
  • [ 56-34-8 ]
Reference: [1] Chemical Communications, 2006, # 17, p. 1864 - 1865
  • 5
  • [ 993-20-4 ]
  • [ 506-77-4 ]
  • [ 764-05-6 ]
  • [ 56-34-8 ]
Reference: [1] Journal of Organic Chemistry, 1972, vol. 37, p. 2966
[2] , Gmelin Handbook: C: MVol.D3, 6.2.4.7.7.4, page 210 - 211,
[3] C.A., 1965, vol. 62, p. 9010
[4] Journal of Organic Chemistry, 1972, vol. 37, p. 2966
[5] , Gmelin Handbook: C: MVol.D3, 6.2.4.7.7.4, page 210 - 211,
[6] C.A., 1965, vol. 62, p. 9010
[7] Journal of Organic Chemistry, 1972, vol. 37, p. 2966
[8] , Gmelin Handbook: C: MVol.D3, 6.2.4.7.7.4, page 210 - 211,
[9] C.A., 1965, vol. 62, p. 9010
[10] Journal of Organic Chemistry, 1972, vol. 37, p. 2966
[11] , Gmelin Handbook: C: MVol.D3, 6.2.4.7.7.4, page 210 - 211,
[12] C.A., 1965, vol. 62, p. 9010
[13] Journal of Organic Chemistry, 1972, vol. 37, p. 2966
[14] , Gmelin Handbook: C: MVol.D3, 6.2.4.7.7.4, page 210 - 211,
[15] C.A., 1965, vol. 62, p. 9010
[16] Journal of Organic Chemistry, 1972, vol. 37, p. 2966
[17] , Gmelin Handbook: C: MVol.D3, 6.2.4.7.7.4, page 210 - 211,
[18] C.A., 1965, vol. 62, p. 9010
[19] Journal of Organic Chemistry, 1972, vol. 37, p. 2966
[20] , Gmelin Handbook: C: MVol.D3, 6.2.4.7.7.4, page 210 - 211,
[21] C.A., 1965, vol. 62, p. 9010
[22] Journal of Organic Chemistry, 1972, vol. 37, p. 2966
[23] , Gmelin Handbook: C: MVol.D3, 6.2.4.7.7.4, page 210 - 211,
[24] C.A., 1965, vol. 62, p. 9010
[25] Journal of Organic Chemistry, 1972, vol. 37, p. 2966
[26] , Gmelin Handbook: C: MVol.D3, 6.2.4.7.7.4, page 210 - 211,
[27] C.A., 1965, vol. 62, p. 9010
[28] Journal of the American Chemical Society, 1964, vol. 86, p. 4506
[29] Journal of the American Chemical Society, 1964, vol. 86, p. 4506
[30] Journal of the American Chemical Society, 1964, vol. 86, p. 4506
[31] Journal of the American Chemical Society, 1964, vol. 86, p. 4506
[32] Journal of the American Chemical Society, 1964, vol. 86, p. 4506
[33] Journal of the American Chemical Society, 1964, vol. 86, p. 4506
[34] Journal of the American Chemical Society, 1964, vol. 86, p. 4506
[35] Journal of the American Chemical Society, 1964, vol. 86, p. 4506
[36] Journal of the American Chemical Society, 1964, vol. 86, p. 4506
  • 6
  • [ 57812-16-5 ]
  • [ 12241-54-2 ]
  • [ 38117-54-3 ]
  • [ 114636-10-1 ]
  • [ 56-34-8 ]
Reference: [1] Organometallics, [2] Organometallics, 1988, vol. 7, p. 1715 - 1723
  • 7
  • [ 57812-16-5 ]
  • [ 114636-07-6 ]
  • [ 38117-54-3 ]
  • [ 114636-09-8 ]
  • [ 56-34-8 ]
Reference: [1] Organometallics, [2] Organometallics, 1988, vol. 7, p. 1715 - 1723
  • 8
  • [ 18105-64-1 ]
  • [ 13435-20-6 ]
  • [ 56-34-8 ]
  • [ 110473-67-1 ]
  • [ 110473-68-2 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 21, p. 6532 - 6533
  • 9
  • [ 68-05-3 ]
  • [ 56-34-8 ]
Reference: [1] Journal of the Chemical Society, Dalton Transactions: Inorganic Chemistry (1972-1999), 1983, p. 827 - 834
  • 10
  • [ 57812-16-5 ]
  • [ 107067-36-7 ]
  • [ 38117-54-3 ]
  • [ 114636-08-7 ]
  • [ 56-34-8 ]
Reference: [1] Organometallics, [2] Organometallics, 1988, vol. 7, p. 1715 - 1723
  • 11
  • [ 120782-55-0 ]
  • [ 108786-85-2 ]
  • [ 56-34-8 ]
Reference: [1] Polyhedron, [2] Polyhedron, 1988, vol. 7, p. 1067 - 1070
  • 12
  • [ 120782-55-0 ]
  • [ 31781-57-4 ]
  • [ 56-34-8 ]
Reference: [1] Polyhedron, [2] Polyhedron, 1988, vol. 7, p. 1067 - 1070
  • 13
  • [ 91-22-5 ]
  • [ 120782-55-0 ]
  • [ 120782-62-9 ]
  • [ 56-34-8 ]
Reference: [1] Polyhedron, [2] Polyhedron, 1988, vol. 7, p. 1067 - 1070
  • 14
  • [ 64-67-5 ]
  • [ 121-44-8 ]
  • [ 56-34-8 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 18, p. 2983
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 18, p. 2984
  • 15
  • [ 2696-92-6 ]
  • [ 56-34-8 ]
Reference: [1] Chemistry and Industry (London, United Kingdom), [2] Chemistry and Industry (London, United Kingdom), 1954, p. 634 - 635
[3] Journal of the Chemical Society, [4] Journal of the Chemical Society, 1955, p. 56 - 59
[5] , Gmelin Handbook: Cl: SVol.B2, 89, page 510 - 512,
  • 16
  • [ 532-32-1 ]
  • [ 67319-03-3 ]
  • [ 87495-23-6 ]
  • [ 111410-35-6 ]
  • [ 56-34-8 ]
  • [ 554-68-7 ]
  • [ 7647-14-5 ]
Reference: [1] Inorganic Chemistry, [2] Inorganic Chemistry, 1988, vol. 27, p. 149 - 156
  • 17
  • [ 75-00-3 ]
  • [ 7664-41-7 ]
  • [ 56-34-8 ]
  • [ 75-04-7 ]
  • [ 109-89-7 ]
  • [ 121-44-8 ]
Reference: [1] Chemische Berichte, 1870, vol. 3, p. 109
  • 18
  • [ 56-34-8 ]
  • [ 665-46-3 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 20, p. 4827 - 4829
[2] Patent: CN103992275, 2016, B, . Location in patent: Paragraph 0264; 0265; 0266; 0267; 0268; 0269; 0285-86
  • 19
  • [ 75-09-2 ]
  • [ 608134-69-6 ]
  • [ 56-34-8 ]
  • [ 12080-32-9 ]
Reference: [1] Organometallics, 2008, vol. 27, # 6, p. 1234 - 1241
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