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[ CAS No. 157590-59-5 ] {[proInfo.proName]}

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Chemical Structure| 157590-59-5
Chemical Structure| 157590-59-5
Structure of 157590-59-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 157590-59-5 ]

CAS No. :157590-59-5 MDL No. :MFCD00119550
Formula : C7H6ClF3N2 Boiling Point : -
Linear Structure Formula :- InChI Key :BUSGYQISMPLVIJ-UHFFFAOYSA-N
M.W : 210.58 Pubchem ID :2773497
Synonyms :

Calculated chemistry of [ 157590-59-5 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
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 : 45.26
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) : -6.11 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.21
Log Po/w (XLOGP3) : 2.07
Log Po/w (WLOGP) : 3.69
Log Po/w (MLOGP) : 2.49
Log Po/w (SILICOS-IT) : 2.08
Consensus Log Po/w : 2.31

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.73
Solubility : 0.396 mg/ml ; 0.00188 mol/l
Class : Soluble
Log S (Ali) : -2.79
Solubility : 0.34 mg/ml ; 0.00161 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.19
Solubility : 0.136 mg/ml ; 0.000647 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.53

Safety of [ 157590-59-5 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 157590-59-5 ]

* 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 [ 157590-59-5 ]
  • Downstream synthetic route of [ 157590-59-5 ]

[ 157590-59-5 ] Synthesis Path-Upstream   1~5

  • 1
  • [ 35375-74-7 ]
  • [ 157590-59-5 ]
YieldReaction ConditionsOperation in experiment
97% With water; tin(ll) chloride In ethanol at 80℃; To a solution of 5-chloro-2-nitro-4-(trifluoromethyl)aniline (2g, 8.3lmmol) in EtOH:H20 (5:1, lOmL) was added SnCl2 (4.73g, 24.9mmol) at rt. The reaction mixture was stirred at 800 C for 3h. The TLC showed reaction to be complete. The reaction mixture was filtered through celite bed and concentrated under reduced pressure to afford 4-chloro-5-(trifluoromethyl)benzene-1,2-diamine as yellow semi solid. Yield:1.7 g (97percent);1H NMR (400 MHz, DMSO-d6): 6.95 (5, 1H), 6.88 (5, 1H), 4.68-5.08 (bs, 4H), MS (ESI-) for CHNOS m/z 209.15 [M-H].
Reference: [1] Patent: WO2018/37223, 2018, A1, . Location in patent: Page/Page column 118; 119
[2] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
[3] Patent: WO2004/35549, 2004, A1, . Location in patent: Page 105
[4] Patent: WO2008/56150, 2008, A1, . Location in patent: Page/Page column 182
  • 2
  • [ 167415-22-7 ]
  • [ 157590-59-5 ]
Reference: [1] Patent: US5514680, 1996, A,
  • 3
  • [ 445-13-6 ]
  • [ 157590-59-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
  • 4
  • [ 546434-30-4 ]
  • [ 157590-59-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
  • 5
  • [ 1026318-97-7 ]
  • [ 157590-59-5 ]
Reference: [1] Journal of Medicinal Chemistry, 1995, vol. 38, # 22, p. 4367 - 4379
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