[ CAS No. 18698-96-9 ] {[proInfo.proName]}

Name: 18698-96-9|2-(2-Iodophenyl)acetic acid|97%
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SKU: A183177
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3d Animation Molecule Structure of 18698-96-9

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COA NMR CNMR HPLC LC-MS

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Product Details of [ 18698-96-9 ]

CAS No. :	18698-96-9	MDL No. :	MFCD00046546
Formula :	C₈H₇IO₂	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	IUHXGZHKSYYDIL-UHFFFAOYSA-N
M.W :	262.04	Pubchem ID :	2780090
Synonyms :

Calculated chemistry of [ 18698-96-9 ]

Physicochemical Properties

Num. heavy atoms :	11
Num. arom. heavy atoms :	6
Fraction Csp3 :	0.12
Num. rotatable bonds :	2
Num. H-bond acceptors :	2.0
Num. H-bond donors :	1.0
Molar Refractivity :	50.7
TPSA :	37.3 Å²

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) :	-6.24 cm/s

Lipophilicity

Log Po/w (iLOGP) :	1.56
Log Po/w (XLOGP3) :	2.33
Log Po/w (WLOGP) :	1.92
Log Po/w (MLOGP) :	2.55
Log Po/w (SILICOS-IT) :	2.5
Consensus Log Po/w :	2.17

Druglikeness

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

Water Solubility

Log S (ESOL) :	-3.2
Solubility :	0.164 mg/ml ; 0.000625 mol/l
Class :	Soluble
Log S (Ali) :	-2.75
Solubility :	0.463 mg/ml ; 0.00177 mol/l
Class :	Soluble
Log S (SILICOS-IT) :	-3.13
Solubility :	0.195 mg/ml ; 0.000745 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	1.0 alert
Leadlikeness :	0.0
Synthetic accessibility :	1.62

Safety of [ 18698-96-9 ]

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 [ 18698-96-9 ]

* 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 [ 18698-96-9 ]
Downstream synthetic route of [ 18698-96-9 ]

[ 18698-96-9 ] Synthesis Path-Upstream 1~6

1
[ 18698-96-9 ]
[ 5159-41-1 ]

Reference： [1] Journal of Organic Chemistry, 1960, vol. 25, p. 424 - 428

2
[ 18698-96-9 ]
[ 40400-13-3 ]

Reference： [1] Organic Letters, 2017, vol. 19, # 7, p. 1634 - 1637

3
[ 18698-96-9 ]
[ 19819-95-5 ]

Reference： [1] Journal of the American Chemical Society, 1969, vol. 91, p. 6464 - 6470

4
[ 18698-96-9 ]
[ 96606-95-0 ]

Reference： [1] Journal of Organic Chemistry, 2002, vol. 67, # 26, p. 9428 - 9438

5
[ 64-17-5 ]
[ 18698-96-9 ]
[ 90794-29-9 ]

Reference： [1] Organic Letters, 2005, vol. 7, # 22, p. 4963 - 4966
[2] Organic Letters, 2008, vol. 10, # 21, p. 4987 - 4990
[3] Organic Letters, 2009, vol. 11, # 1, p. 229 - 231
[4] Journal of the Chemical Society, 1941, p. 487,489
[5] Synthesis (Germany), 2015, vol. 47, # 13, p. 1913 - 1921

6
[ 18698-96-9 ]
[ 39959-51-8 ]

Reference： [1] Journal of Molecular Structure, 1997, vol. 415, # 1-2, p. 1 - 16

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Yield	Reaction Conditions	Operation in experiment
90%	With triethylamine In acetic anhydride at 100℃; for 9h;
90%	With acetic anhydride; triethylamine at 100℃; for 24h; Inert atmosphere;

Yield	Reaction Conditions	Operation in experiment
83%	Stage #1: 4-methylsulfanyl-thiophenol; o-iodophenylacetic acid With copper; potassium hydroxide In water for 48h; Reflux; Inert atmosphere; Stage #2: With hydrogenchloride In water at 20℃; Inert atmosphere;
	With potassium hydroxide In water for 18h; Heating; Yield given;
	With copper; potassium hydroxide In water at 50℃; for 24h; Reflux;	4.2.28 Dibenzo[b,f]thiepin-10(11H)-one (38a) General procedure: KOH (722mg, 12.9mmol, 3.3equiv.) was dissolved in 7.8mL of water, benzenethiol (35a) (0.40mL, 3.90mmol, 1.0equiv.) was added and the mixture was heated to 50°C. Copper powder (74mg, 1.17mmol, 0.3equiv.) and 2-(2-iodophenyl)acetic acid (36) (980mg, 3.74mmol, 0.96equiv.) was added. The reaction mixture was stirred at reflux for 24h, then cooled to room temperature. The yellow precipitate was filtered off, and the filtrate was acidified with HClaq. (1M). The aqueous phase was extracted with EtOAc (5×). The organic phases were united, washed with brine, dried over Na2SO4, filtered and the solvent was removed under reduced pressure. Thus were obtained 1.20g (100% plus impurities) of 2-(2-(phenylthio)phenyl)acetic acid (37a) as a yellow solid; the crude was used in the next step without further purification. (0098) 4g of oily P2O5 was heated to 150°C under stirring. The crude 2-(2-(phenylthio)phenyl)acetic acid (37a) was added in little portions and the mixture was stirred at 150°C for 4h, then cooled to room temperature. Ice and water were carefully added, and the resulting aqueous solution was extracted with EtOAc (5×). The organic phases were united, washed with brine, dried over Na2SO4, filtered and the solvent was removed under reduced pressure. The crude residue was purified by flash chromatography (eluent Hexane/EtOAc=97/3 to 9/1), yielding 403mg (46%) of dibenzo[b,f]thiepin-10(11H)-one (38a) as a green-yellow solid.

Yield	Reaction Conditions	Operation in experiment
76%	With potassium hydroxide; copper atom In water monomer Heating;
	With potassium hydroxide; copper atom Heating;
	Stage #1: 3-Methoxybenzenethiol With potassium hydroxide In water monomer at 50℃; for 0.166667h; Stage #2: 2-(2-iodophenyl)acetic acid With copper atom In water monomer Reflux; Inert atmosphere;

Yield	Reaction Conditions	Operation in experiment
100%	With oxalyl dichloride; N,N-dimethyl-formamide In dichloromethane at 0℃; for 3h; Inert atmosphere;	xxxv.a a) 2-(2-Iodophenyl)acetyl chloride I103 To a solution of 2-(2-iodophenyl)acetic acid (15.7 g, 60 mmol) and DMF (3 drops) in DCM (100 mL) at 0 °C under N2 was added oxalyl chloride (23 g, 180 mmol) dropwise and the mixture was stirred for 3 h. The mixture was concentrated under reduced pressure to give the title compound (16.8 g, 100%) as a brown oil. LCMS-D: Rt 2.14 min, m/z 276.9 [M- CI+MeO+H]+.
90%	With thionyl chloride In benzene	3 Preparation of N,N-dimethyl-o-iodophenylacetamide EXAMPLE 3 Preparation of N,N-dimethyl-o-iodophenylacetamide To 10 g (0.038 mole) of o-iodophenylacetic acid was added 50 ml of a solution of 5.7 g (0.048 mole) of thionyl chloride in anhydrous benzene, and the mixture was refluxed for 2 hours under agitation. Then, the solvent and unreacted thionyl chloride were removed by distillation under reduced pressure below 40° C. and the residue was subjected to distillation under reduced pressure to obtain 9.6 g of o-iodophenylacetyl chloride as a light yellow oily product having a boiling point of 153° to 156° C. under 8 mmHg in a yield of 90%.
	With thionyl chloride

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