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[ CAS No. 18364-47-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 18364-47-1
Chemical Structure| 18364-47-1
Structure of 18364-47-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 18364-47-1 ]

CAS No. :18364-47-1 MDL No. :MFCD01418130
Formula : C6H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :DBGFNLVRAFYZBI-UHFFFAOYSA-N
M.W : 108.14 Pubchem ID :140376
Synonyms :

Calculated chemistry of [ 18364-47-1 ]

Physicochemical Properties

Num. heavy atoms : 8
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.17
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 33.54
TPSA : 24.92 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) : -6.36 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.3
Log Po/w (XLOGP3) : 0.84
Log Po/w (WLOGP) : 0.93
Log Po/w (MLOGP) : 0.13
Log Po/w (SILICOS-IT) : 1.08
Consensus Log Po/w : 0.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.53
Solubility : 3.2 mg/ml ; 0.0296 mol/l
Class : Very soluble
Log S (Ali) : -0.95
Solubility : 12.2 mg/ml ; 0.113 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.4
Solubility : 0.434 mg/ml ; 0.00401 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.46

Safety of [ 18364-47-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 18364-47-1 ]

* 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 [ 18364-47-1 ]
  • Downstream synthetic route of [ 18364-47-1 ]

[ 18364-47-1 ] Synthesis Path-Upstream   1~15

  • 1
  • [ 626-55-1 ]
  • [ 74-89-5 ]
  • [ 18364-47-1 ]
YieldReaction ConditionsOperation in experiment
63% With copper(l) iodide; 8-quinolinol In ethanol at 120℃; for 16 h; Autoclave Stage 1Methylpyridin-3-ylamine An amount of 100.1 g (633 mmol) of 3-bromopyridine was stirred with 160 ml (1280 mmol) of 8M methylamine in ethanol, 4 g (27.5 mmol) of 8-hydroxyquinoline and 2.2 g (11.5 mmol) of copper(I) iodide in an autoclave at 120° for 16 hours. The mixture was filtered with suction over sand/silica gel and concentrated, aqueous citric acid and cyclohexane were added to the residue, the aqueous phase was saturated with sodium chloride, admixed with dilute aqueous sodium hydroxide solution to a pH of 10 and extracted 6 times with ethyl acetate, and the combined organic phases were dried over MgSO4 and evaporated. The residue was distilled in a bulb tube under a membrane pump vacuum.Yield: 46.8 g (63percent of theory), 1H-NMR (CD3CN) 2.75 (s, 3H), 4.3 (br, 1H), 6.85 (m, 1H), 7.05 (m, 1H), 7.8 (m, 1H), 7.95 (m, 1H)
Reference: [1] Journal of Organic Chemistry, 2011, vol. 76, # 4, p. 1180 - 1183
[2] Patent: US2010/305124, 2010, A1, . Location in patent: Page/Page column 16
[3] Journal of the Chemical Society, 1957, p. 442,443
[4] Roczniki Chemii, 1935, vol. 15, p. 365,370[5] Chem. Zentralbl., 1936, vol. 107, # I, p. 1219
  • 2
  • [ 462-08-8 ]
  • [ 67-56-1 ]
  • [ 18364-47-1 ]
Reference: [1] Organic Letters, 2018, vol. 20, # 19, p. 5985 - 5990
[2] ACS Catalysis, 2018, vol. 8, # 7, p. 6440 - 6445
[3] Advanced Synthesis and Catalysis, 2018, vol. 360, # 4, p. 722 - 729
[4] ChemSusChem, 2017, vol. 10, # 11, p. 2370 - 2374
[5] Angewandte Chemie - International Edition, 2018, vol. 57, # 21, p. 6166 - 6170[6] Angew. Chem., 2018, vol. 130, p. 6274 - 6278,5
  • 3
  • [ 626-60-8 ]
  • [ 74-89-5 ]
  • [ 18364-47-1 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 41, p. 13552 - 13554
[2] Journal of Molecular Structure, 1994, vol. 322, p. 223 - 232
  • 4
  • [ 462-08-8 ]
  • [ 74-88-4 ]
  • [ 18364-47-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 23, p. 6140 - 6143
[2] Synthesis, 1999, # 11, p. 1893 - 1902
  • 5
  • [ 74-89-5 ]
  • [ 18364-47-1 ]
Reference: [1] Chemical Communications, 2015, vol. 51, # 58, p. 11638 - 11641
  • 6
  • [ 462-08-8 ]
  • [ 18364-47-1 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 28, p. 4717 - 4720
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1981, p. 248 - 255
[3] Journal of the Chemical Society, 1957, p. 442,443
[4] Organic Letters, 2017, vol. 19, # 1, p. 158 - 161
  • 7
  • [ 462-08-8 ]
  • [ 64-18-6 ]
  • [ 18364-47-1 ]
Reference: [1] , 2011, vol. 35, # 11, p. 628 - 629,2
  • 8
  • [ 462-08-8 ]
  • [ 124-38-9 ]
  • [ 18364-47-1 ]
Reference: [1] Tetrahedron, 2002, vol. 58, # 17, p. 3329 - 3347
  • 9
  • [ 22236-96-0 ]
  • [ 18364-47-1 ]
Reference: [1] Tetrahedron Letters, 1982, vol. 23, # 33, p. 3315 - 3318
  • 10
  • [ 626-60-8 ]
  • [ 18364-47-1 ]
Reference: [1] Journal of the American Chemical Society, 1952, vol. 74, p. 1313
  • 11
  • [ 100795-50-4 ]
  • [ 18364-47-1 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1981, p. 248 - 255
[2] Tetrahedron Letters, 2001, vol. 42, # 28, p. 4717 - 4720
  • 12
  • [ 65523-65-1 ]
  • [ 18364-47-1 ]
Reference: [1] Tetrahedron Letters, 2001, vol. 42, # 28, p. 4717 - 4720
[2] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1981, p. 248 - 255
  • 13
  • [ 67-56-1 ]
  • [ 2530-26-9 ]
  • [ 18364-47-1 ]
Reference: [1] ChemSusChem, 2017, vol. 10, # 11, p. 2370 - 2374
  • 14
  • [ 65523-65-1 ]
  • [ 77-78-1 ]
  • [ 18364-47-1 ]
Reference: [1] Journal of the Chemical Society, 1957, p. 442,443
  • 15
  • [ 18364-47-1 ]
  • [ 172478-01-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 22, p. 5580 - 5590
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