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[ CAS No. 616-24-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 616-24-0
Chemical Structure| 616-24-0
Chemical Structure| 616-24-0
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Product Details of [ 616-24-0 ]

CAS No. :616-24-0 MDL No. :MFCD00008096
Formula : C5H13N Boiling Point : -
Linear Structure Formula :- InChI Key :PQPFFKCJENSZKL-UHFFFAOYSA-N
M.W : 87.16 Pubchem ID :12019
Synonyms :

Calculated chemistry of [ 616-24-0 ]

Physicochemical Properties

Num. heavy atoms : 6
Num. arom. heavy atoms : 0
Fraction Csp3 : 1.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.86
TPSA : 26.02 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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.14
Log Po/w (WLOGP) : 1.13
Log Po/w (MLOGP) : 1.16
Log Po/w (SILICOS-IT) : 0.44
Consensus Log Po/w : 1.15

Druglikeness

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

Water Solubility

Log S (ESOL) : -0.97
Solubility : 9.41 mg/ml ; 0.108 mol/l
Class : Very soluble
Log S (Ali) : -1.28
Solubility : 4.57 mg/ml ; 0.0524 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -1.05
Solubility : 7.77 mg/ml ; 0.0891 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 616-24-0 ]

Signal Word:Danger Class:3,8
Precautionary Statements:P210-P280-P305+P351+P338-P310 UN#:2733
Hazard Statements:H225-H314 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 616-24-0 ]

* 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.

  • Upstream synthesis route of [ 616-24-0 ]
  • Downstream synthetic route of [ 616-24-0 ]

[ 616-24-0 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 1188-11-0 ]
  • [ 616-24-0 ]
Reference: [1] Journal of the American Chemical Society, 1954, vol. 76, p. 4180
[2] Industrial and Engineering Chemistry, 1938, vol. 30, p. 68
[3] American Chemical Journal, 1893, vol. 15, p. 540
[4] Chemische Berichte, 1988, vol. 121, p. 225 - 230
[5] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1982, p. 605 - 612
  • 2
  • [ 96-22-0 ]
  • [ 616-24-0 ]
Reference: [1] Izvestiya Akademii Nauk SSSR, Seriya Khimicheskaya, 1953, p. 91,93 engl.Ausg. S. 81, 83
[2] Journal of the Indian Institute of Science, Section A, 1947, vol. 29, p. 12[3] Current Science, 1947, vol. 16, p. 254
[4] Journal of the American Chemical Society, 1949, vol. 71, p. 455,457
[5] Chemische Berichte, 1928, vol. 61, p. 1688[6] Chemische Berichte, 1928, vol. 61, p. 1458
[7] Chemische Berichte, 1928, vol. 61, p. 1688[8] Chemische Berichte, 1928, vol. 61, p. 1458
[9] Tetrahedron, 1965, vol. 21, p. 3263 - 3272
[10] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1920, vol. 170, p. 1265[11] Bulletin de la Societe Chimique de France, 1920, vol. <4>27, p. 544
[12] Advanced Synthesis and Catalysis, 2013, vol. 355, # 9, p. 1780 - 1786
  • 3
  • [ 96-22-0 ]
  • [ 29681-36-5 ]
  • [ 616-24-0 ]
Reference: [1] Chemische Berichte, 1928, vol. 61, p. 1688[2] Chemische Berichte, 1928, vol. 61, p. 1458
  • 4
  • [ 925-90-6 ]
  • [ 107-12-0 ]
  • [ 616-24-0 ]
Reference: [1] Journal of the American Chemical Society, 1953, vol. 75, p. 5898
  • 5
  • [ 584-02-1 ]
  • [ 616-24-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1914, vol. <4>15, p. 328
[2] Journal of the American Chemical Society, 1973, vol. 95, p. 4083 - 4084
  • 6
  • [ 1530-17-2 ]
  • [ 616-24-0 ]
Reference: [1] Comptes Rendus Hebdomadaires des Seances de l'Academie des Sciences, 1920, vol. 170, p. 1265[2] Bulletin de la Societe Chimique de France, 1920, vol. <4>27, p. 544
[3] Bulletin de la Societe Chimique de France, 1925, vol. <4>37, p. 1158[4] Zhurnal Russkago Fiziko-Khimicheskago Obshchestva, 1925, vol. 57, p. 238
  • 7
  • [ 71847-22-8 ]
  • [ 616-24-0 ]
Reference: [1] Synthesis, 1979, p. 691 - 693
  • 8
  • [ 1188-11-0 ]
  • [ 29681-36-5 ]
  • [ 616-24-0 ]
Reference: [1] Bulletin de la Societe Chimique de France, 1914, vol. <4>15, p. 328
  • 9
  • [ 584-02-1 ]
  • [ 29681-36-5 ]
  • [ 616-24-0 ]
Reference: [1] Patent: US2365721, 1941, ,
  • 10
  • [ 1114-38-1 ]
  • [ 616-24-0 ]
Reference: [1] Helvetica Chimica Acta, 1928, vol. 11, p. 1083[2] Helvetica Chimica Acta, 1932, vol. 15, p. 234
  • 11
  • [ 5398-26-5 ]
  • [ 616-24-0 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1982, p. 605 - 612
  • 12
  • [ 540-69-2 ]
  • [ 96-22-0 ]
  • [ 616-24-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1905, vol. 343, p. 52[2] Justus Liebigs Annalen der Chemie, 1907, vol. 353, p. 292[3] Chem. Zentralbl., 1907, vol. 78, # II, p. 53
  • 13
  • [ 88-09-5 ]
  • [ 616-24-0 ]
Reference: [1] Bulletin of the Chemical Society of Japan, 1962, vol. 35, p. 11 - 15
  • 14
  • [ 540-69-2 ]
  • [ 64-19-7 ]
  • [ 96-22-0 ]
  • [ 616-24-0 ]
Reference: [1] Justus Liebigs Annalen der Chemie, 1905, vol. 343, p. 52[2] Justus Liebigs Annalen der Chemie, 1907, vol. 353, p. 292[3] Chem. Zentralbl., 1907, vol. 78, # II, p. 53
  • 15
  • [ 31599-61-8 ]
  • [ 616-24-0 ]
  • [ 56038-89-2 ]
YieldReaction ConditionsOperation in experiment
99.5% With bis-triphenylphosphine-palladium(II) chloride; palladium diacetate; sodium carbonate; sodium t-butanolate In 5,5-dimethyl-1,3-cyclohexadiene at 90℃; for 6 h; General procedure: 3,4-Dimethyl iodobenzene (0.10 mol) was dissolved in xylene (200 mL), and bistriphenylphosphine palladium dichloride was added.(0.0005 mol) and tert-butyl potassium (0.20 mol), after stirring, 3-aminopentane (0.11 mol) was added, the reaction temperature was adjusted to 90 ° C, and the reaction was carried out for 6 hr. After the reaction, the mixture was cooled to room temperature, and filtered. 100 ml of 5percent aqueous citric acid solution, 100 ml of saturated sodium carbonate solution,Wash with 100 ml of saturated brine and dry over anhydrous sodium sulfate.The mixture was concentrated under reduced pressure until the liquid surface was not foamed to afford 18.4 g of an oily product. The product yield was 96.3percent based on 3,4-dimethyl iodobenzene, and the purity was determined by HPLC to be 96.8 percent.
Reference: [1] Patent: CN108530303, 2018, A, . Location in patent: Paragraph 0025; 0026; 0027; 0028; 0032
  • 16
  • [ 616-24-0 ]
  • [ 255837-23-1 ]
  • [ 56038-89-2 ]
YieldReaction ConditionsOperation in experiment
98.4% With bis-triphenylphosphine-palladium(II) chloride; palladium diacetate; sodium carbonate; sodium t-butanolate In toluene at 90℃; for 6 h; General procedure: 3,4-dimethylTrifluoromethylsulfonylBenzene (0.10 mol) was dissolved in toluene (200 mL), bistriphenylphosphine palladium dichloride (0.0005 mol) and sodium t-butoxide (0.20 mol) were added, and after stirring, 3-aminopentane (0.11 mol) was added. , the reaction temperature is 90 ° C, the reaction is 6 hr, the reaction is cooled to room temperature, filtered, and the mother liquor is washed successively with 100 ml of 5percent aqueous citric acid solution, 100 ml of saturated sodium carbonate solution, and 100 ml of saturated saline.Dry over anhydrous sodium sulfate,Concentration under reduced pressure gave an oil (18.4 g).Based on 3,4-dimethyltrifluoromethylsulfonylbenzene,The product yield was 96.3percent and the purity was 96.8percent.
Reference: [1] Patent: CN108530303, 2018, A, . Location in patent: Paragraph 0029; 0030; 0033
  • 17
  • [ 615-60-1 ]
  • [ 616-24-0 ]
  • [ 56038-89-2 ]
YieldReaction ConditionsOperation in experiment
98.9% With bis-triphenylphosphine-palladium(II) chloride; palladium diacetate; sodium carbonate; sodium t-butanolate In toluene at 80℃; for 6 h; General procedure: 3,4-Dimethylchlorobenzene (0.10 mol) was dissolved in toluene (200 mL), and tetrakistriphenylphosphine palladium (0.0005 mol) and potassium t-butoxide (0.20 mol) were added.After stirring well, 3-aminopentane (0.11 mol) was added.Adjust the reaction temperature to 80 ° C, the reaction for 6 hr,After the reaction, it was cooled to room temperature and filtered.The mother liquor is sequentially used with 100 ml of 5percent aqueous citric acid solution, 100 ml of saturated sodium carbonate solution,Wash with 100 ml of saturated brine and dry over anhydrous sodium sulfate.Concentrate under reduced pressure until the liquid surface does not blister.Obtained 18.3 g of oil,That is, N-(1-ethylpropyl)-3,4-dimethylaniline. The product yield was 95.8percent based on 3,4-dimethylchlorobenzene.The purity by HPLC was 97.3percent.
Reference: [1] Patent: CN108530303, 2018, A, . Location in patent: Paragraph 0019; 0020; 0021; 0031
  • 18
  • [ 583-71-1 ]
  • [ 616-24-0 ]
  • [ 56038-89-2 ]
YieldReaction ConditionsOperation in experiment
93.7% With tetrakis(triphenylphosphine) palladium(0); sodium carbonate; caesium carbonate In toluene at 80℃; for 6 h; General procedure: 3,4-Dimethylbromobenzene (0.10 mol) was dissolved in toluene (200 mL), palladium acetate (0.0005 mol), sodium carbonate (0.10 mol) and cesium carbonate (0.10 mol) were added, and the mixture was stirred well, 3- Aminopentane (0.11 mol), the reaction temperature was adjusted to 80 ° C, and the reaction was carried out for 6 hr. After the reaction, the mixture was cooled to room temperature, filtered, and the mother liquid was washed successively with 100 ml of 5percent aqueous citric acid solution, 100 ml of saturated sodium carbonate solution, and 100 ml of saturated saline. The mixture was dried over sodium sulfate and concentrated under reduced pressure to dryness to dryness to give a solvent (17.5 g). The product yield was 91.6percent based on 3,4-dimethylbromobenzene, and the purity was 91.1percent by HPLC.:
Reference: [1] Patent: CN108530303, 2018, A, . Location in patent: Paragraph 0022; 0023; 0024
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