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[ CAS No. 23399-77-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 23399-77-1
Chemical Structure| 23399-77-1
Chemical Structure| 23399-77-1
Structure of 23399-77-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 23399-77-1 ]

CAS No. :23399-77-1 MDL No. :MFCD00042579
Formula : C7H3ClF3I Boiling Point : -
Linear Structure Formula :- InChI Key :DRMQJFVDZWIKTE-UHFFFAOYSA-N
M.W : 306.45 Pubchem ID :2724524
Synonyms :

Calculated chemistry of [ 23399-77-1 ]      Expand+

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 : 0.0
Molar Refractivity : 49.17
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : Yes
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.39
Log Po/w (XLOGP3) : 4.08
Log Po/w (WLOGP) : 5.12
Log Po/w (MLOGP) : 4.8
Log Po/w (SILICOS-IT) : 4.46
Consensus Log Po/w : 4.17

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.61
Solubility : 0.00745 mg/ml ; 0.0000243 mol/l
Class : Moderately soluble
Log S (Ali) : -3.79
Solubility : 0.0503 mg/ml ; 0.000164 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.84
Solubility : 0.00447 mg/ml ; 0.0000146 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 23399-77-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P264-P270-P273-P280-P301+P312+P330-P305+P351+P338-P337+P313-P501 UN#:N/A
Hazard Statements:H302-H319-H413 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 23399-77-1 ]

* 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 [ 23399-77-1 ]
  • Downstream synthetic route of [ 23399-77-1 ]

[ 23399-77-1 ] Synthesis Path-Upstream   1~3

  • 1
  • [ 23399-77-1 ]
  • [ 557-21-1 ]
  • [ 320-41-2 ]
YieldReaction ConditionsOperation in experiment
63% With tetrakis(triphenylphosphine) palladium(0) In N,N-dimethyl-formamide at 80℃; Add 4-chloro-l-iodo-2-trifluromethylbenzene (1500 mg, 4.89 πunol), zinc cyanide (345 mg, 2.94 mmol), and tetrakis(triρhenylphosphine)ρalladium(0) (564 mg, 0.488 mmol) to anhydrous N,N-dimethylformamide (40 mL). Heat to 80 0C overnight. Cool to room temperature, dilute with toluene, wash with 2 N ammonium hydroxide (3x), saturated aqueous sodium chloride, dry, filter, concentrate to give a residue. Chromatograph the residue on silica gel eluting with hexanes/dichloromethane, to give 4- chloro-2-trifluoromethylbenzonitrile (630 mg, 63percent): 1H NMR (400 MHz, CDCl3) δ 7.81- 7.78 (m, 2H), 7.67 (dd, IH, J = 8.4, 2.4 Hz).
Reference: [1] Patent: WO2006/44454, 2006, A1, . Location in patent: Page/Page column 63
  • 2
  • [ 108-20-3 ]
  • [ 23399-77-1 ]
  • [ 320-41-2 ]
Reference: [1] Patent: US6107488, 2000, A,
  • 3
  • [ 23399-77-1 ]
  • [ 142994-09-0 ]
Reference: [1] Patent: EP487357, 1992, A1,
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