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[ CAS No. 578-68-7 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 578-68-7
Chemical Structure| 578-68-7
Chemical Structure| 578-68-7
Structure of 578-68-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 578-68-7 ]

CAS No. :578-68-7 MDL No. :MFCD00463448
Formula : C9H8N2 Boiling Point : -
Linear Structure Formula :- InChI Key :FQYRLEXKXQRZDH-UHFFFAOYSA-N
M.W :144.17 Pubchem ID :68476
Synonyms :

Calculated chemistry of [ 578-68-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.15
TPSA : 38.91 Ų

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) : -6.02 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.35
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 1.82
Log Po/w (MLOGP) : 1.19
Log Po/w (SILICOS-IT) : 1.77
Consensus Log Po/w : 1.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.531 mg/ml ; 0.00369 mol/l
Class : Soluble
Log S (Ali) : -2.06
Solubility : 1.26 mg/ml ; 0.00871 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.32
Solubility : 0.0693 mg/ml ; 0.000481 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.11

Safety of [ 578-68-7 ]

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

Application In Synthesis of [ 578-68-7 ]

* 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 [ 578-68-7 ]
  • Downstream synthetic route of [ 578-68-7 ]

[ 578-68-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 578-68-7 ]
  • [ 3964-04-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
  • 2
  • [ 578-68-7 ]
  • [ 7664-93-9 ]
  • [ 3964-04-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
[2] Journal fuer Praktische Chemie (Leipzig), 1897, vol. <2> 56, p. 192
  • 3
  • [ 578-68-7 ]
  • [ 10035-10-6 ]
  • [ 36825-36-2 ]
  • [ 3964-04-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
[2] Journal fuer Praktische Chemie (Leipzig), 1897, vol. <2> 56, p. 192
  • 4
  • [ 578-68-7 ]
  • [ 5332-24-1 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
  • 5
  • [ 32112-94-0 ]
  • [ 578-68-7 ]
  • [ 58401-43-7 ]
Reference: [1] Heterocycles, 1982, vol. 19, # 6, p. 1043 - 1046
[2] Heterocycles, 1982, vol. 19, # 6, p. 1043 - 1046
  • 6
  • [ 578-68-7 ]
  • [ 36825-36-2 ]
YieldReaction ConditionsOperation in experiment
82% at 0 - 20℃; for 0.5 h; The reaction flask was added with 34.6 g (240 mmol) of 4-aminoquinoline and dissolved in 76 mL of glacial acetic acid. The mixture was cooled to 0 ° C and a solution of 42.2 g (264 mmol) of liquid bromine in 100 mL of glacial acetic acid was added dropwise with stirring. , A solid precipitation, the product in acetic acid solubility is small, after dripping, room temperature stirring for 30 minutes. Add 1520mL of ether to the mixture, the filter to get the precipitate. The product was dissolved in 800 mL of water (most of which was dissolved in cold water and most of the heated reflux). The solution was made basic with 1N aqueous sodium hydroxide solution to precipitate a large amount of solid. The precipitate was collected by suction filtration, washed with 800 mL of water and dried in a vacuum oven under reduced pressure to give 44.16 g of 4-amino-3-bromoquinoline as an off-white product in 82percent yield. M.p 200.6 ~ 201.7 ° C.
Reference: [1] Journal of Medicinal Chemistry, 2000, vol. 43, # 24, p. 4667 - 4677
[2] Patent: CN105461623, 2016, A, . Location in patent: Paragraph 0039-0041
[3] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
[4] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
[5] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
[6] Journal fuer Praktische Chemie (Leipzig), 1897, vol. <2> 56, p. 192
  • 7
  • [ 578-68-7 ]
  • [ 10035-10-6 ]
  • [ 36825-36-2 ]
  • [ 3964-04-3 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
[2] Journal fuer Praktische Chemie (Leipzig), 1897, vol. <2> 56, p. 192
  • 8
  • [ 578-68-7 ]
  • [ 67-66-3 ]
  • [ 7726-95-6 ]
  • [ 36825-36-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
  • 9
  • [ 578-68-7 ]
  • [ 7726-95-6 ]
  • [ 64-19-7 ]
  • [ 36825-36-2 ]
Reference: [1] Journal fuer Praktische Chemie (Leipzig), 1894, vol. <2> 50, p. 239
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