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[ CAS No. 368-71-8 ] {[proInfo.proName]}

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Chemical Structure| 368-71-8
Chemical Structure| 368-71-8
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Product Details of [ 368-71-8 ]

CAS No. :368-71-8 MDL No. :MFCD00042456
Formula : C7H7F3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :RQWJHUJJBYMJMN-UHFFFAOYSA-N
M.W :176.14 Pubchem ID :520822
Synonyms :

Calculated chemistry of [ 368-71-8 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.25
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) : -6.56 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.24
Log Po/w (XLOGP3) : 1.15
Log Po/w (WLOGP) : 3.04
Log Po/w (MLOGP) : 1.91
Log Po/w (SILICOS-IT) : 1.41
Consensus Log Po/w : 1.75

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.96
Solubility : 1.93 mg/ml ; 0.011 mol/l
Class : Very soluble
Log S (Ali) : -1.84
Solubility : 2.56 mg/ml ; 0.0145 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.56
Solubility : 0.482 mg/ml ; 0.00274 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.14

Safety of [ 368-71-8 ]

Signal Word:Warning Class:
Precautionary Statements:P280-P305+P351+P338-P309-P310 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 368-71-8 ]

* 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 [ 368-71-8 ]
  • Downstream synthetic route of [ 368-71-8 ]

[ 368-71-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 64-18-6 ]
  • [ 368-71-8 ]
  • [ 326-55-6 ]
Reference: [1] Journal of the Chemical Society, 1952, p. 4078
[2] Patent: US2004/87601, 2004, A1, . Location in patent: Page 19
[3] Patent: WO2004/69829, 2004, A1, . Location in patent: Page 18
[4] Inorganic Chemistry, 2015, vol. 54, # 15, p. 7142 - 7144
  • 2
  • [ 124-38-9 ]
  • [ 368-71-8 ]
  • [ 326-55-6 ]
Reference: [1] Green Chemistry, 2013, vol. 15, # 1, p. 95 - 99
  • 3
  • [ 68-12-2 ]
  • [ 368-71-8 ]
  • [ 326-55-6 ]
Reference: [1] New Journal of Chemistry, 2016, vol. 40, # 10, p. 8282 - 8287
  • 4
  • [ 400-98-6 ]
  • [ 368-71-8 ]
YieldReaction ConditionsOperation in experiment
96.4% With hydrogen In methanol at 20℃; Synthesis of Compound N.6. A mixture of 2-nitro-4-trifluoromethyl-phenylamine (240 g, 1.16 mol) and Raney Ni (10 g) in methanol (2400 mL) was stirred at RT under hydrogen (50 psi) overnight. The reaction mixture was filtered and concentrated to provide the compound N.6 (197.7 g, 96.4percent). 1H NMR (CDCl3) δ 6.98 (d, 1H), 6.93 (s, 1H), 6.71 (d, 2H).
96.4% With hydrogen In methanol at 20℃; A mixture of 2-nitro-4-trifluoromethyl-phenylamine (240 g, 1.16 mol) and Raney Ni (10 g) in methanol (2400 mL) was stirred at RT under hydrogen (50 psi) overnight. The reaction mixture was filtered and concentrated to provide the compound N.6 (197.7 g, 96.4percent). 1H NMR (CDCl3) δ 6.98 (d, 1 H), 6.93 (s, 1 H), 6.71 (d, 2 H).
Reference: [1] Bioorganic and Medicinal Chemistry, 2006, vol. 14, # 3, p. 776 - 792
[2] Patent: US2009/5359, 2009, A1, . Location in patent: Page/Page column 43
[3] Patent: US2009/36419, 2009, A1, . Location in patent: Page/Page column 88
[4] ChemCatChem, 2014, vol. 6, # 11, p. 3153 - 3159
[5] Farmaco, Edizione Scientifica, 1986, vol. 41, # 12, p. 970 - 983
[6] Tetrahedron Letters, 2001, vol. 42, # 32, p. 5347 - 5349
[7] Chemical Communications, 2012, vol. 48, # 20, p. 2591 - 2593
[8] Journal of Medicinal Chemistry, 1981, vol. 24, # 1, p. 93 - 101
[9] Farmaco, 1998, vol. 53, # 7, p. 455 - 461
[10] European Journal of Medicinal Chemistry, 2006, vol. 41, # 1, p. 135 - 141
[11] Patent: WO2005/123737, 2005, A2, . Location in patent: Page/Page column 112
[12] Patent: US4714764, 1987, A,
[13] Patent: US2007/10542, 2007, A1, . Location in patent: Page/Page column 73
[14] Patent: EP1956008, 2008, A1, . Location in patent: Page/Page column 64
[15] Patent: US2010/125089, 2010, A1, . Location in patent: Page/Page column 43
[16] Journal of the Serbian Chemical Society, 2014, vol. 79, # 3, p. 277 - 282
[17] Patent: US4018790, 1977, A,
[18] Patent: WO2008/144275, 2008, A1, . Location in patent: Page/Page column 52
  • 5
  • [ 402-14-2 ]
  • [ 368-71-8 ]
Reference: [1] Journal of the Chemical Society, 1950, p. 2792
[2] Journal of the Chemical Society, 1952, p. 4078
[3] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
[4] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 11, p. 3985 - 3991
[5] Molecules, 2014, vol. 19, # 7, p. 9736 - 9759
  • 6
  • [ 7732-18-5 ]
  • [ 400-98-6 ]
  • [ 368-71-8 ]
YieldReaction ConditionsOperation in experiment
87% With stannous chloride In ethanol 4-Trifluoromethyl-1,2-phenylenediamine
A solution of 2-nitro-4-trifluoromethylaniline (5.000 g, 24.26 mmol, Aldrich, used as received) and SnCl2 odsold;2 H&2 O (20.00 g, 88.64 mmol, Aldrich, used as received) in absolute ethanol (50 mL) was refluxed for 45 min.
It was then poured into ice (85 g) and basified with 10percent aq. NaHCO3 (250 mL).
The resulting suspension was extracted with ethyl acetate (400 mL).
The ethyl acetate extract was dried over Na2 SO4 and evaporated to give 4.14 g (87percent) of pure 4-trifluoromethyl-1,2-phenylenediamine as a red powder.
Reference: [1] Patent: US5514680, 1996, A,
  • 7
  • [ 3663-35-2 ]
  • [ 1124-38-5 ]
  • [ 368-71-8 ]
Reference: [1] Patent: US3962440, 1976, A,
  • 8
  • [ 368-71-8 ]
  • [ 41213-32-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1981, vol. 24, # 1, p. 93 - 101
[2] Patent: US2016/227779, 2016, A1,
  • 9
  • [ 368-71-8 ]
  • [ 86604-86-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2014, vol. 24, # 4, p. 1071 - 1074
[2] Journal of Medicinal Chemistry, 2016, vol. 59, # 15, p. 7188 - 7211
[3] Patent: WO2008/129007, 2008, A1,
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