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[ CAS No. 69409-98-9 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 69409-98-9
Chemical Structure| 69409-98-9
Chemical Structure| 69409-98-9
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Product Details of [ 69409-98-9 ]

CAS No. :69409-98-9 MDL No. :MFCD01631629
Formula : C7H5F4N Boiling Point : -
Linear Structure Formula :- InChI Key :ARHDUOQIXLGANT-UHFFFAOYSA-N
M.W :179.11 Pubchem ID :2737674
Synonyms :

Calculated chemistry of [ 69409-98-9 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 35.81
TPSA : 26.02 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) : -5.81 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.59
Log Po/w (XLOGP3) : 2.23
Log Po/w (WLOGP) : 4.01
Log Po/w (MLOGP) : 2.99
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.67

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.392 mg/ml ; 0.00219 mol/l
Class : Soluble
Log S (Ali) : -2.41
Solubility : 0.694 mg/ml ; 0.00388 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.2
Solubility : 0.112 mg/ml ; 0.000628 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.24

Safety of [ 69409-98-9 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P210-P261-P262-P271-P280-P301+P310-P302+P352-P304+P340-P305+P351+P338-P312-P330-P403+P235 UN#:N/A
Hazard Statements:H227-H302-H312-H315-H319-H332 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 69409-98-9 ]

* 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 [ 69409-98-9 ]
  • Downstream synthetic route of [ 69409-98-9 ]

[ 69409-98-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 115029-24-8 ]
  • [ 69409-98-9 ]
YieldReaction ConditionsOperation in experiment
58% With diphenyl phosphoryl azide; triethylamine; copper(l) chloride In <i>tert</i>-butyl alcohol at 20 - 85℃; Large scale To the solution of 2-fluoro-4-(trifluoromethyl)benzoic acid (1 kg, 4.805 mol, 1.00 equivalent “eq.”) and CuCl (14.26 g, 0.144 mol, 0.03 eq.) in t-BuOH (11.7 L) was added triethylamine (TEA, 533.8 g, 5.286 mol, 1.10 eq.) dropwise at room temperature (rt). Then the solution was heated to 50° C. and diphenylphosphoryl azide (DPPA, 1393 g, 5.045 mol, 1.05 eq.) was added dropwise to the solution at 50-60° C. After heating at 80-85° C. overnight the solution was concentrated under vacuum. The residual was dissolved in H2O and filtered. The filtrate was extracted with ethyl acetate. The organic layers was dried with Na2SO4, filtered and concentrated under vacuum. The residual was dissolved in tent-Butyl methyl ether (TBME) and HCl (gas) was bubbled in for 2 hours. The filtrate was collected and dissolved in water and basified with 2 M NaOH. The solution was extracted with TBME. The organic layers were dried and concentrated under vacuum to give 2-fluoro-4-(trifluoromethyl)aniline (498 g, 58percent) as a red oil. [0271] 1H-NMR (300 MHz, CDCl3) δ 7.27 (m, 2H), 6.82 (m, 1H), 4.05 (bs, 2H) [0272] MS: m/z=180 [M+H]+
Reference: [1] Patent: US2013/281710, 2013, A1, . Location in patent: Paragraph 0268; 269; 270
  • 2
  • [ 67-56-1 ]
  • [ 2339-84-6 ]
  • [ 69409-98-9 ]
Reference: [1] Patent: US5292952, 1994, A,
  • 3
  • [ 88288-14-6 ]
  • [ 69409-98-9 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 23, p. 4576 - 4582
  • 4
  • [ 348-54-9 ]
  • [ 88288-14-6 ]
  • [ 69409-98-9 ]
Reference: [1] Patent: US4766243, 1988, A,
  • 5
  • [ 32137-19-2 ]
  • [ 69409-98-9 ]
Reference: [1] Patent: US5300692, 1994, A,
[2] Patent: US5300692, 1994, A,
  • 6
  • [ 455-14-1 ]
  • [ 69409-98-9 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 23, p. 4576 - 4582
  • 7
  • [ 349-97-3 ]
  • [ 69409-98-9 ]
Reference: [1] Journal of Organic Chemistry, 1985, vol. 50, # 23, p. 4576 - 4582
  • 8
  • [ 51632-16-7 ]
  • [ 446-34-4 ]
  • [ 69409-98-9 ]
Reference: [1] Patent: US4243819, 1981, A,
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