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[ CAS No. 769-39-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 769-39-1
Chemical Structure| 769-39-1
Chemical Structure| 769-39-1
Structure of 769-39-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 769-39-1 ]

CAS No. :769-39-1 MDL No. :MFCD00002157
Formula : C6H2F4O Boiling Point : -
Linear Structure Formula :- InChI Key :PBYIIRLNRCVTMQ-UHFFFAOYSA-N
M.W : 166.07 Pubchem ID :69858
Synonyms :

Calculated chemistry of [ 769-39-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 28.3
TPSA : 20.23 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) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.47
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 3.63
Log Po/w (MLOGP) : 3.21
Log Po/w (SILICOS-IT) : 3.08
Consensus Log Po/w : 2.69

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.58
Solubility : 0.439 mg/ml ; 0.00265 mol/l
Class : Soluble
Log S (Ali) : -2.12
Solubility : 1.25 mg/ml ; 0.00752 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.93
Solubility : 0.195 mg/ml ; 0.00117 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.26

Safety of [ 769-39-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 769-39-1 ]

* 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 [ 769-39-1 ]
  • Downstream synthetic route of [ 769-39-1 ]

[ 769-39-1 ] Synthesis Path-Upstream   1~16

  • 1
  • [ 2010-64-2 ]
  • [ 6257-03-0 ]
  • [ 769-39-1 ]
Reference: [1] Journal of Fluorine Chemistry, 1983, vol. 22, p. 345 - 376
  • 2
  • [ 363-72-4 ]
  • [ 769-39-1 ]
Reference: [1] Journal of Organic Chemistry, 1991, vol. 56, # 26, p. 7350 - 7354
  • 3
  • [ 50-01-1 ]
  • [ 54081-33-3 ]
  • [ 140-10-3 ]
  • [ 769-39-1 ]
  • [ 6340-72-3 ]
YieldReaction ConditionsOperation in experiment
16% With sodium hydride In N,N-dimethyl-formamide at 50℃; for 1.5 h; Chalcone 1d, 1.0 g (3.4 mmol), was added to a solution of 0.64 g (6.7 mmol) of guanidine hydrochloride and 0.32 g (13.4 mmol) of sodium hydride in 10 mL of DMF. The mixture was stirred for 1.5 h at 50°C, cooled, poured onto ice, and treated with ethyl acetate. The undissolved material at the phase boundary was filtered off. We thus isolated 0.1 g (16percent) of 2-amino-6-phenyl-5,6-dihydropyrimidin-4(1H)-one (7a) which was identical to a sample described in [19] in 1H NMR data and melting point (mp 255–257°C; 257.3°C [19]). The extract was washed with water and dried over CaCl2, the solvent was removed under reduced pressure ona rotary evaporator, and the residue, 0.29 g, was analyzed by NMR and GC/MS.
Reference: [1] Russian Journal of Organic Chemistry, 2015, vol. 51, # 12, p. 1745 - 1752[2] Zh. Org. Khim., 2015, vol. 51, # 12, p. 1778 - 1785,8
  • 4
  • [ 4615-85-4 ]
  • [ 769-39-1 ]
  • [ 771-61-9 ]
Reference: [1] Journal of Fluorine Chemistry, 2013, vol. 149, p. 82 - 87
  • 5
  • [ 363-72-4 ]
  • [ 769-39-1 ]
  • [ 123271-00-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1989, vol. 25, # 2.2, p. 317 - 319[2] Zhurnal Organicheskoi Khimii, 1989, vol. 25, # 2, p. 355 - 357
[3] Journal of Organic Chemistry USSR (English Translation), 1989, vol. 25, # 2.2, p. 317 - 319[4] Zhurnal Organicheskoi Khimii, 1989, vol. 25, # 2, p. 355 - 357
  • 6
  • [ 771-60-8 ]
  • [ 6303-21-5 ]
  • [ 769-39-1 ]
Reference: [1] Journal of the Chemical Society, [2] Journal of the Chemical Society, 1965, p. 2088 - 2094
[3] , Gmelin Handbook: F: PerFHalOrg.7, 1, page 1 - 84,
  • 7
  • [ 30807-79-5 ]
  • [ 769-39-1 ]
Reference: [1] , Gmelin Handbook: F: PerFHalOrg.7, 1, page 1 - 84,
  • 8
  • [ 1801-15-6 ]
  • [ 769-39-1 ]
Reference: [1] , Gmelin Handbook: F: PerFHalOrg.7, 1, page 1 - 84,
  • 9
  • [ 355-68-0 ]
  • [ 769-39-1 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 10, p. 2856 - 2860
  • 10
  • [ 100-02-7 ]
  • [ 110079-43-1 ]
  • [ 769-39-1 ]
  • [ 830-03-5 ]
Reference: [1] Journal of the American Chemical Society, 1987, vol. 109, # 21, p. 6362 - 6368
  • 11
  • [ 113397-78-7 ]
  • [ 769-39-1 ]
  • [ 61596-38-1 ]
  • [ 113397-79-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1987, p. 2091 - 2098
  • 12
  • [ 2010-64-2 ]
  • [ 6257-03-0 ]
  • [ 769-39-1 ]
Reference: [1] Journal of Fluorine Chemistry, 1983, vol. 22, p. 345 - 376
  • 13
  • [ 363-72-4 ]
  • [ 685-64-3 ]
  • [ 769-39-1 ]
  • [ 60890-56-4 ]
  • [ 3467-85-4 ]
Reference: [1] Journal of the American Chemical Society, 2014, vol. 136, # 32, p. 11321 - 11330
  • 14
  • [ 2324-98-3 ]
  • [ 769-39-1 ]
Reference: [1] Australian Journal of Chemistry, 1979, vol. 32, p. 737 - 753
  • 15
  • [ 2787-79-3 ]
  • [ 769-39-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1974, vol. 10, p. 343 - 348[2] Zhurnal Organicheskoi Khimii, 1974, vol. 10, # 2, p. 344 - 350
  • 16
  • [ 13471-86-8 ]
  • [ 769-39-1 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1974, vol. 10, p. 343 - 348[2] Zhurnal Organicheskoi Khimii, 1974, vol. 10, # 2, p. 344 - 350
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