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Chemistry
Organic Building Blocks
Aryls
2-Bromo-3-iodobenzoic acid
Chemistry
Organic Building Blocks
Aryls
Bromides Carboxylic Acids Iodides Benzene Compounds

[ CAS No. 855198-37-7 ]

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Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 855198-37-7
Chemical Structure| 855198-37-7
Chemical Structure| 855198-37-7
Structure of 855198-37-7 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 855198-37-7 ]

COA NMR CNMR HPLC LC-MS

Related Doc. of [ 855198-37-7 ]

SDS Specification
Alternatived Products of [ 855198-37-7 ]

Product Details of [ 855198-37-7 ]

CAS No. :855198-37-7 MDL No. :MFCD11036150
Formula : C7H4BrIO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SLQSFNIMAOUADF-UHFFFAOYSA-N
M.W :326.91 Pubchem ID :21393818
Synonyms :

Calculated chemistry of [ 855198-37-7 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 53.82
TPSA : 37.3 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) : -6.31 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.58
Log Po/w (XLOGP3) : 2.79
Log Po/w (WLOGP) : 2.75
Log Po/w (MLOGP) : 3.24
Log Po/w (SILICOS-IT) : 2.86
Consensus Log Po/w : 2.64

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.96
Solubility : 0.0357 mg/ml ; 0.000109 mol/l
Class : Soluble
Log S (Ali) : -3.23
Solubility : 0.193 mg/ml ; 0.000589 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.55
Solubility : 0.0926 mg/ml ; 0.000283 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.78

Safety of [ 855198-37-7 ]

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 [ 855198-37-7 ]

* 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 [ 855198-37-7 ]

[ 855198-37-7 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 855198-37-7 ]
  • [ 74-88-4 ]
  • [ 1261797-04-9 ]
YieldReaction ConditionsOperation in experiment
90% With potassium carbonate In dimethyl sulfoxide at 20℃; for 12h; 119 Example 1 19: Synthesis of 2-(4-methoxyphenyl)-3-(2- phenylethynyl)benzoic acid Example 1 19: Synthesis of 2-(4-methoxyphenyl)-3-(2- phenylethynyl)benzoic acid: To a stirring solution of 2-bromo-3-iodobenzoic acid (1 g, 3.1 mmol) in dimethyl sulfoxide (5 mL) was added potassium carbonate (2.1 g, 15 mmol) followed by iodomethane (0.7 g, 4.6 mmol) and stirred for 12 hours at ambient temperature. The reaction mixture was then diluted with ethyl acetate (40 mL) washed with water (2 x 10 mL). The organic layer were washed brine (10 mL) dried (sodium sulfate), filtered and concentrated under reduced pressure. The resultant crude product was purified through silica gel cartridge eluting with ethyl acetate/hexanes to give methyl 2-bromo-3-iodobenzoate as a pale yellow liquid in 90% overall yield.
Reference： [1]Current Patent Assignee: WISTAR INSTITUTE - WO2015/73864, 2015, A1 Location in patent: Paragraph 0499-0500
  • 2
  • [ CAS Unavailable ]
  • [ 855198-37-7 ]
  • [ 1261797-04-9 ]
YieldReaction ConditionsOperation in experiment
96% With thionyl chloride at 60℃; for 12.1667h; Cooling with ice; 1 2-Bromo-3-iodo-benzoic acid methyl ester To a stirring solution of 2-bromno-3- iodobenzoic acid (50.0 g, 0.15 mol) in methanol (125 mL) was added thionyl chloride (12.2 mL, 0.168 mnol) over a period of 10 minutes at ice bath temperature. The reaction mixture was allowed to stir at 60 °C over a period of I 2hours, The resulting reaction mixture was allowed to reach roomtemperature, diluted with ethyl acetate (500 mL). washed with sodium bicarbonate (250 mL), water (2X250 mL), brine (250 mL), dried over sodium sdfate and filtered. Silica gel (100 g, 60-120 mesh) was added to the filtrate, stirred for 30 minutes at 25-30 °C, filtered and concentrated under reduced pressure to give methyl 2-bromo-3-iodobenzoate as a pale chow liquid (50.0 g, 96%). ‘H NMR (400 MHz, DMSO-d6) ö 8.11 (dd,J 7.8, 1.5 Hz, 1H). 7.62 (dd,J 7.6, 1.5 Hz, 1H), 7.23 (t,J7.7 Hz, IH), 3.85 (s, 3H). MS m/z (M-i-) 340.9, (M+2) 342.9
Reference： [1]Current Patent Assignee: WISTAR INSTITUTE - WO2016/183534, 2016, A1 Location in patent: Page/Page column 96
  • 3
  • [ 855198-37-7 ]
  • [ 1261644-21-6 ]
YieldReaction ConditionsOperation in experiment
81% With borane-THF In tetrahydrofuran at 0 - 70℃; for 2h; Inert atmosphere;
81% With borane-THF In tetrahydrofuran at 70℃; for 2h; Inert atmosphere; 64.A Step A: (2-Bromo-3-iodophenyl)methanol Under Ar, at 0°C, to a solution of 2-bromo-3-iodobenzoic acid (1.7g, 5.20mmol) in THF (10mL) was added borane in THF (7.80mL, 7.8mmol, 1.0 M). Then, the reaction mixture was stirred at 70°C for 2 hours. After cooling to room temperature, the mixture was poured onto ice. The resulting mixture was extracted with ethyl acetate (10 mL×3). The combined organic layer was washed with brine, dried over Na2SO4, and concentrated under reduced pressure to obtain a yellow oil, which was purified by a silica gel column (hexane:EA, 1:0→3:1) to obtain a white solid Title compound (1.32 g, 81%).
Reference： [1]Current Patent Assignee: ASCENTAGE PHARMACEUTICAL GROUP CO LTD - WO2020/103864, 2020, A1 Location in patent: Paragraph 1268-1269
[2]Current Patent Assignee: ASCENTAGE PHARMACEUTICAL GROUP CO LTD - CN110845520, 2020, A Location in patent: Paragraph 1671; 1674-1676

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