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[ CAS No. 2993-07-9 ] {[proInfo.proName]}

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Chemical Structure| 2993-07-9
Chemical Structure| 2993-07-9
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Product Details of [ 2993-07-9 ]

CAS No. :2993-07-9 MDL No. :MFCD00278787
Formula : C6H4F4N2 Boiling Point : -
Linear Structure Formula :- InChI Key :PEMNTZYICNLRSQ-UHFFFAOYSA-N
M.W : 180.10 Pubchem ID :2773957
Synonyms :

Calculated chemistry of [ 2993-07-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 35.08
TPSA : 52.04 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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.1
Log Po/w (XLOGP3) : 0.96
Log Po/w (WLOGP) : 3.1
Log Po/w (MLOGP) : 2.55
Log Po/w (SILICOS-IT) : 2.15
Consensus Log Po/w : 1.97

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.93
Solubility : 2.11 mg/ml ; 0.0117 mol/l
Class : Very soluble
Log S (Ali) : -1.64
Solubility : 4.12 mg/ml ; 0.0229 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.8
Solubility : 0.288 mg/ml ; 0.0016 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.36

Safety of [ 2993-07-9 ]

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 [ 2993-07-9 ]

* 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 [ 2993-07-9 ]
  • Downstream synthetic route of [ 2993-07-9 ]

[ 2993-07-9 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 2993-07-9 ]
  • [ 26888-72-2 ]
Reference: [1] Journal of Fluorine Chemistry, 1997, vol. 81, # 2, p. 133 - 138
  • 2
  • [ 344-07-0 ]
  • [ 1198-64-7 ]
  • [ 700-17-4 ]
  • [ 2993-07-9 ]
  • [ 359786-37-1 ]
Reference: [1] Russian Journal of Organic Chemistry, 2001, vol. 37, # 3, p. 404 - 409
  • 3
  • [ 6157-98-8 ]
  • [ 2993-07-9 ]
YieldReaction ConditionsOperation in experiment
62%
Stage #1: With tin(ll) chloride In ethanol for 0.5 h; Heating / reflux
Stage #2: With potassium carbonate In ethanol at 20℃;
A mixture of 2,3,4,5-tetrafluoro-6- nitro-phenylamine (9.72 g, 46.26 mmol) and tin (II) dihydrate (52.00 g, 231.30 mmol) in ethanol (100 mL) was heated to reflux under nitrogen atmosphere for 30 min. After mixture was cooled down to room temperature, it was poured into a K2C03 solution. The solution was extracted with ethyl acetate. The combined organic layer was dried over magnesium sulfate. Solvent was removed under reduced pressure and the residue was crystallized in hexane to give a white solid (5.20 g, 62percent). 1H (300 MHz, CDZCl2) (at) 3.12 (s, 4H). 13C NMR (75 MHz, CD2C12):139.55,136.30,133.02,120.71, 100.12. HRMS EI: m/z calcd for C6H4F4N2 180.0311 Found 180.0318.
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 1, p. 186 - 194
[2] Journal of Fluorine Chemistry, 1997, vol. 81, # 2, p. 133 - 138
[3] Patent: WO2005/123737, 2005, A2, . Location in patent: Page/Page column 118-119
[4] Tetrahedron, 1967, vol. 23, p. 4719 - 4727
[5] Journal of the Chemical Society, 1961, p. 802 - 807
[6] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
  • 4
  • [ 6157-98-8 ]
  • [ 7732-18-5 ]
  • [ 2993-07-9 ]
Reference: [1] Patent: US5514680, 1996, A,
  • 5
  • [ 880-78-4 ]
  • [ 2993-07-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1997, vol. 81, # 2, p. 133 - 138
[2] Journal of Fluorine Chemistry, 1997, vol. 81, # 2, p. 133 - 138
[3] Journal of the Chemical Society, 1961, p. 802 - 807
[4] Patent: US5514680, 1996, A,
  • 6
  • [ 771-60-8 ]
  • [ 2993-07-9 ]
Reference: [1] Journal of the Chemical Society, 1961, p. 802 - 807
[2] , Gmelin Handbook: F: PerFHalOrg.7, 1, page 1 - 84,
  • 7
  • [ 16582-89-1 ]
  • [ 2993-07-9 ]
Reference: [1] Tetrahedron, 1967, vol. 23, p. 4719 - 4727
  • 8
  • [ 16582-88-0 ]
  • [ 2993-07-9 ]
Reference: [1] Tetrahedron, 1967, vol. 23, p. 4719 - 4727
  • 9
  • [ 75207-77-1 ]
  • [ 2993-07-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 50, # 3, p. 359 - 363
  • 10
  • [ 2247-97-4 ]
  • [ 2993-07-9 ]
Reference: [1] Journal of Organic Chemistry, 1964, vol. 29, p. 1562 - 1565
[2] , Gmelin Handbook: F: PerFHalOrg.7, 1, page 1 - 84,
  • 11
  • [ 344-07-0 ]
  • [ 1198-64-7 ]
  • [ 700-17-4 ]
  • [ 2993-07-9 ]
  • [ 359786-37-1 ]
Reference: [1] Russian Journal of Organic Chemistry, 2001, vol. 37, # 3, p. 404 - 409
  • 12
  • [ 123394-96-7 ]
  • [ 2993-07-9 ]
Reference: [1] Journal of Fluorine Chemistry, 1990, vol. 50, # 3, p. 359 - 363
  • 13
  • [ 30807-79-5 ]
  • [ 2993-07-9 ]
Reference: [1] , Gmelin Handbook: F: PerFHalOrg.7, 1, page 1 - 84,
  • 14
  • [ 1801-15-6 ]
  • [ 2993-07-9 ]
Reference: [1] , Gmelin Handbook: F: PerFHalOrg.7, 1, page 1 - 84,
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