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[ CAS No. 13194-68-8 ] {[proInfo.proName]}

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Chemical Structure| 13194-68-8
Chemical Structure| 13194-68-8
Structure of 13194-68-8 * Storage: {[proInfo.prStorage]}

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Product Details of [ 13194-68-8 ]

CAS No. :13194-68-8 MDL No. :MFCD00025299
Formula : C7H8IN Boiling Point : No data available
Linear Structure Formula :- InChI Key :BGKLFAQCHHCZRZ-UHFFFAOYSA-N
M.W : 233.05 Pubchem ID :83221
Synonyms :

Calculated chemistry of [ 13194-68-8 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 1.0
Molar Refractivity : 48.53
TPSA : 26.02 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.83
Log Po/w (XLOGP3) : 1.97
Log Po/w (WLOGP) : 2.19
Log Po/w (MLOGP) : 2.72
Log Po/w (SILICOS-IT) : 2.55
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.223 mg/ml ; 0.000956 mol/l
Class : Soluble
Log S (Ali) : -2.14
Solubility : 1.68 mg/ml ; 0.00721 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.38
Solubility : 0.0965 mg/ml ; 0.000414 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.43

Safety of [ 13194-68-8 ]

Signal Word:Warning Class:
Precautionary Statements:P261-P280-P305+P351+P338 UN#:
Hazard Statements:H302+H312+H332-H315-H319-H335 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 13194-68-8 ]

* 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.

  • Downstream synthetic route of [ 13194-68-8 ]

[ 13194-68-8 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 320-72-9 ]
  • [ 13194-68-8 ]
  • [ 90425-98-2 ]
  • 2
  • [ 24424-99-5 ]
  • [ 13194-68-8 ]
  • [ 666746-27-6 ]
YieldReaction ConditionsOperation in experiment
99% In toluene; at 80℃; for 16h; To a mixture of 4-iodo-2-methyl-phenylamine (1.29 g, 5.5 mmol) in toluene (40 mL) was added B0C2O (1.81 g, 8.3 mmol). The resulting mixture was then heated at 80C for 16 h. The solvent was removed in vacuum and the residue was purified by silica gel column chromatography (PE to PE/EA = 20/1) to give (4-iodo-2-methyl-phenyl)-carbamic acid tert- butyl ester (1.8 g, 99% yield) as white solid. NMR (300 MHz, CDCh): d = 7.64 (d, J= 9.7 Hz, 1H), 7.55 - 7.41 (m, 2H), 6.24 (brs, 1H), 2.21 (s, 3H), 1.53 (s, 9H). MS: m/z 334.0 (M+H+ ).
In toluene; for 2h;Heating / reflux; Step 1; Preparation of t-butyl 4-iodo-2-methylcarbanilate. To 30 ml of a toluene solution containing 10.0 g of 4-iodo-2-methylaniline was added 14.0 g of di-t-butyl dicarbonate, and the mixture was stirred under reflux for 2 hours. After completion of the reaction, 30 ml of water was added to the mixture and the resulting mixture was refluxed for 15 minutes, cooled to room temperature by allowing to stand, and extracted by 100 ml of diethyl ether. The organic layer was washed with water, dried over anhydrous magnesium sulfate, the solvent was removed under reduced pressure, and the residual solid was washed with hexane to obtain 11.5 g of the objective material as white crystals. Melting point 101.0 to 103.0C1H NMR (CDCl3, Me4Si, 300MHz) δ 7.63 (d, J=8.4Hz, 1 H), 7.45-7.5 (m, 2H), 6.22 (bs, 1 H), 2.19 (s, 3H), 1.52 (s, 9H). Step 2; Preparation of t-butyl 2-methyl-4-(1-trifluoromethylethenyl)carbanilate.
  • 3
  • [ 13194-68-8 ]
  • [ 2991-28-8 ]
  • 5-Fluoro-2-(4-iodo-2-methyl-phenylamino)-benzoic acid [ No CAS ]
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