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[ CAS No. 35674-27-2 ] {[proInfo.proName]}

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Chemical Structure| 35674-27-2
Chemical Structure| 35674-27-2
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Product Details of [ 35674-27-2 ]

CAS No. :35674-27-2 MDL No. :MFCD00502399
Formula : C7H4INO4 Boiling Point : -
Linear Structure Formula :- InChI Key :DNMTZLCNLAIKQC-UHFFFAOYSA-N
M.W : 293.02 Pubchem ID :11208598
Synonyms :

Calculated chemistry of [ 35674-27-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.94
TPSA : 83.12 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.96
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 0.07
Consensus Log Po/w : 1.26

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.243 mg/ml ; 0.000828 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.147 mg/ml ; 0.000502 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.09
Solubility : 2.36 mg/ml ; 0.00805 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.07

Safety of [ 35674-27-2 ]

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

Application In Synthesis of [ 35674-27-2 ]

* 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 [ 35674-27-2 ]

[ 35674-27-2 ] Synthesis Path-Downstream   1~11

  • 1
  • [ 64-17-5 ]
  • [ 35674-27-2 ]
  • [ 57362-77-3 ]
YieldReaction ConditionsOperation in experiment
90.5% With sulfuric acid; at 0℃; for 6h;Inert atmosphere; Reflux; Embodiment 47 ethyl 4-iodo-3-nitrobenzoate <strong>[35674-27-2]4-Iodo-3-nitrobenzoic acid</strong> (1.9g, 6.48mmol) was added to a flask, followed by addition of 10mL anhydrous ethanol under argon atmosphere. The mixture was cooled to 0C under an ice bath, then 0.6mL concentrated sulfuric acid was added dropwise. After completion of the dropwise addition, the reaction solution was heated to reflux and stirred for 6 h, meanwhile TLC was used to monitor the reaction. After completion of the reaction, the reaction solution was cooled to room temperature, treated with 1mol/L sodium hydroxide to neutralize sulfuric acid to make a neutral solution, then washed with saturated sodium bicarbonate solution and saturated sodium chloride solution. The organic phase was dried over anhydrous sodium sulfate, filtered, dried, and purified by flash column chromatography (PE:EtOAc = 10:1) to give ethyl 4-iodo-3-nitrobenzoate (1.88g, 90.5%). 1H NMR (500 MHz, CDCl3) delta 8.39 (d, J = 2.0 Hz, 1H), 8.10 (d, J = 8.2 Hz, 1H), 7.85 (dd, J = 8.2, 2.0 Hz, 1H), 4.39 (q, J = 7.1 Hz, 2H), 1.39 (t, J = 7.1 Hz,3H). 13C NMR (126 MHz, CDCl3) delta 164.03, 153.15, 142.33, 133.47, 131.96, 125.98, 92.02, 62.16, 14.29. ESI(+)-MS: 322.1 [M+1]+.
  • 2
  • [ 619-58-9 ]
  • [ 35674-27-2 ]
  • 3
  • [ 35674-27-2 ]
  • [ 51411-81-5 ]
  • 4
  • [ 35674-27-2 ]
  • 4-iodosyl-3-nitro-benzoic acid [ No CAS ]
  • 5
  • [ 101420-88-6 ]
  • [ 35674-27-2 ]
  • 6
  • [ 35674-27-2 ]
  • [ 100-37-8 ]
  • 4-iodo-3-nitro-benzoic acid-(2-diethylamino-ethyl ester); hydrochloride [ No CAS ]
  • 8
  • [ 67-56-1 ]
  • [ 35674-27-2 ]
  • [ 89976-27-2 ]
YieldReaction ConditionsOperation in experiment
85% With sulfuric acid; at 0 - 0.7℃; for 8h; Example 1 Preparation of 4-iodo-3-nitrobenzoic Acid Methyl Ester Using Methanol/Sulfuric Acid To a solution of <strong>[35674-27-2]4-iodo-3-nitrobenzoic acid</strong> (3 g, 10 mmol) in methanol (30 ml) cooled to 0 C., sulfuric acid (3.4 g, 34.6 mmol) is added slowly. The reaction mixture is warmed to room temperature and then refluxed (?70 C.) for 8 hours. After cooling, the reaction mixture is neutralized with solid NaHCO3 and the salts are filtered. The filtrate is evaporated under reduced pressure. To the residue obtained, water (30 ml) is added and the mixture extracted with MTBE (30 ml*2). The combined organic phase is washed with brine, dried using anhydrous sodium sulfate and filtered. After evaporating the solvent under reduced pressure, <strong>[35674-27-2]4-iodo-3-nitro-benzoic acid</strong> methyl ester is obtained as a yellow solid (2.67 g, 85% yield, 98% HPLC).
83% With sulfuric acid; at 0 - 20℃; for 16h;Inert atmosphere; [00095] To a stirred solution of <strong>[35674-27-2]4-iodo-3-nitrobenzoic acid</strong> 46 (15 g, 51.36 mmol) in MeOH (150 mL) under inert atmosphere was added concentrated sulphuric acid (15 mL) dropwise for 10 min at 0 C; warmed to RT at stirred for 16 h. The reaction was monitored by TLC; after completion of the reaction, the volatiles were removed in vacuo. The residue was diluted with ice-cold water (500 mL) and extracted with EtOAc (3 x 100 mL). The combined organic extracts were washed saturated sodium bicarbonate solution (2 x 100 mL) dried over sodium sulfate, filtered and concentrated in vacuo to afford compound 47 (13 g, 83%) as an off-white solid. TLC: 30% EtOAc/ hexanes (R/. 0.8); 1H NMR (CDC13, 500 MHz) delta 8.45 (s, 1H), 8.15 (d, J = 8.4 Hz, 1H), 7.88 (dd, J = 8.2, 1.9 Hz, 1H), 3.97 (s, 3H).
77% With sulfuric acid; for 6h;Heating / reflux; b) 4-Iodo-3-nitro-benzoic acid methyl ester A methanolic solution of <strong>[35674-27-2]4-iodo-3-nitro-benzoic acid</strong> (10.0 g, 34.13 mmol, 1 eq. ) was treated with concentrated sulfuric acid (7 mL) and the reaction heated to reflux. After 6 hours, the acid was neutralized with solid sodium bicarbonate and the methanol removed in vacuo. The residual oil was diluted with water and extracted with diethyl ether. Combined the organics, washed with brine, dried, filtered, and removed the solvent in vacuo leaving an orange oil which was purified via normal phase chromatography to leave <strong>[35674-27-2]4-iodo-3-nitro-benzoic acid</strong> methyl ester (8.08 g, 77% yield) as a yellow solid.
  • 9
  • [ 1588-83-6 ]
  • [ 35674-27-2 ]
YieldReaction ConditionsOperation in experiment
89.7% Example 1 Preparation of 4-iodo-3-nitrobenzoic acid (Compound V) 45 g (0.25 mol) 4-Amino-3-nitrobenzoic acid, 400 ml water and 100 ml concentrated hydrochloric acid were added into a reaction flask. Started to stir, and the mixture was cooled to 0 to 5 C., then 50 ml aqueous solution of 25.9 g sodium nitrite (0.38 mol) was added dropwise. The solid was dissolved gradually. After completing the dropwise addition, the mixture was reacted at 0 to 5 C. for 1 hour, and 200 ml aqueous solution of 88 g (0.5 mol) potassium iodide was added dropwise at this temperature. The mixture was stirred at room temperature for 2 h after completing the dropwise addition, and solid was precipitated. The solid was filtered, washed with water, and dried to obtain 4-iodo-3-nitrobenzoic acid (compound V) as a solid, 65 g (0.22 mol), yield 89.7%.
Preparation of {l-Methanesulfonyl-6- [5- (2-phenoxy-ethylsulfanylmethyl)- [1,3, 4] oxadiazol-2-yl]-1 H-indol-2-ylmethyl}-dimethyl-amine a) 4-Iodo-3-nitro-benzoic acid An acetone solution of 4-amino-3-nitrobenzoic acid (25 g, 137.26 mmol, 1 eq. ) was cooled in an ice bath and treated with an aqueous solution of sodium nitrite (10.42 g, 150.99 mmol, 1.1 eq. ) and the reaction stirred for 30 minutes. The reaction was then treated with an aqueous solution of potassium iodide (23.01 g, 138.63 mmol, 1.01 eq. ) and the reaction warmed to 40C. After 2 hours, the acetone was removed in vacuo and the reaction extracted 2X250 mL with ethyl acetate. The organics were washed with 5M aqueous HCl and then collected, dried, filtered, and the solvent removed in vacuo. The residue was purified by normal phase chromatography using a step gradient of ethyl acetate in hexanes as the mobile phase to give 4-iodo-3-nitro-benzoic acid as an orange solid. This material was taken on to the esterification reaction as is.
  • 10
  • [ 619-58-9 ]
  • [ 7697-37-2 ]
  • [ 35674-27-2 ]
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