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[ CAS No. 77123-60-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 77123-60-5
Chemical Structure| 77123-60-5
Chemical Structure| 77123-60-5
Structure of 77123-60-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 77123-60-5 ]

CAS No. :77123-60-5 MDL No. :MFCD09029299
Formula : C8H6FN Boiling Point : -
Linear Structure Formula :- InChI Key :HWMVCSBQJWRQNF-UHFFFAOYSA-N
M.W : 135.14 Pubchem ID :12687362
Synonyms :

Calculated chemistry of [ 77123-60-5 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 1.0
Molar Refractivity : 38.74
TPSA : 26.02 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) : -6.0 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.7
Log Po/w (XLOGP3) : 1.59
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 2.48
Log Po/w (SILICOS-IT) : 2.14
Consensus Log Po/w : 1.96

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.12
Solubility : 1.02 mg/ml ; 0.00752 mol/l
Class : Soluble
Log S (Ali) : -1.75
Solubility : 2.42 mg/ml ; 0.0179 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.37
Solubility : 0.579 mg/ml ; 0.00429 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 77123-60-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P270-P271-P280-P301+P312-P302+P352-P304+P340-P330-P363-P501 UN#:N/A
Hazard Statements:H302-H312-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 77123-60-5 ]

* 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.

  • Upstream synthesis route of [ 77123-60-5 ]
  • Downstream synthetic route of [ 77123-60-5 ]

[ 77123-60-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 77123-63-8 ]
  • [ 77123-60-5 ]
YieldReaction ConditionsOperation in experiment
88% at 20℃; Step 31d. 3-Ethynyl-4-fluorobenzenamine (Compound 0605); Compound 0604 obtained above was treated with 100 mg potassium hydroxide in 20 mL of methanol at room temperature overnight. The solution was concentrated, dilute with water, brought to neutrality, and then extracted with ether. The combined organic phase was dried over magnesium sulfate, concentrated to yield the title compound 0605 as a brown oil (1.49 g, 85percent): LCMS 136 [M+1]+. The product was used in the next step without further purification.
85% With potassium hydroxide In methanol at 20℃; Compound 0604 obtained above was treated with 100 mg potassium hydroxide in 20 mL of methanol at room temperature overnight. The solution was concentrated, dilute with water, brought to neutrality, and then extracted with ether. The combined organic phase was dried over magnesium sulfate, concentrated to yield the title compound 0605 as a brown oil (1.49 g, 85percent): LCMS 136 [M+l]+. The product was used in the next step without further purification.
85% at 20℃; Step 31d.
3-Ethynyl-4-fluorobenzenamine (Compound 0605)
Compound 0604 obtained above was treated with 100 mg potassium hydroxide in 20 mL of methanol at room temperature overnight.
The solution was concentrated, dilute with water, brought to neutrality, and then extracted with ether.
The combined organic phase was dried over magnesium sulfate, concentrated to yield the title compound 0605 as a brown oil (1.49 g, 85percent): LCMS 136 [M+1]+.
The product was used in the next step without further purification.
225 mg With potassium carbonate In methanol at 20℃; Inert atmosphere 16 mg of potassium carbonate are added to a solution of 360 mg of 4-fluoro-3-[(trimethylsilyl)ethynyl]aniline in 5 ml of methanol. After stirring over night under argon and at a temperature in the region of 20° C., the medium is concentrated to dryness under reduced pressure, then taken up in 8 ml of water and neutralized with a few drops of hydrochloric acid (1 N), and then extracted three times with diethyl ether. The combined organic phases are dried over anhydrous magnesium sulphate, filtered and concentrated to dryness under reduced pressure. 225 mg of 3-ethynyl-4-fluoroaniline are obtained in the form of a brown oil

Reference: [1] Patent: US2009/111772, 2009, A1, . Location in patent: Page/Page column 77
[2] Patent: WO2008/33747, 2008, A2, . Location in patent: Page/Page column 139
[3] Patent: US2009/76022, 2009, A1, . Location in patent: Page/Page column 78
[4] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2280 - 2286
[5] Patent: JP5680638, 2015, B2, . Location in patent: Paragraph 0347-0348
  • 2
  • [ 701-45-1 ]
  • [ 77123-60-5 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2280 - 2286
[2] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2280 - 2286
[3] Patent: JP5680638, 2015, B2,
[4] Patent: US2009/111772, 2009, A1,
  • 3
  • [ 1072-85-1 ]
  • [ 77123-60-5 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2280 - 2286
[2] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2280 - 2286
[3] Patent: US2009/111772, 2009, A1,
  • 4
  • [ 77123-61-6 ]
  • [ 77123-60-5 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2280 - 2286
[2] Patent: JP5680638, 2015, B2,
[3] Patent: US2009/111772, 2009, A1,
  • 5
  • [ 656-64-4 ]
  • [ 77123-60-5 ]
Reference: [1] Journal of Organic Chemistry, 1981, vol. 46, # 11, p. 2280 - 2286
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