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[ CAS No. 619-58-9 ] {[proInfo.proName]}

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Chemical Structure| 619-58-9
Chemical Structure| 619-58-9
Structure of 619-58-9 * Storage: {[proInfo.prStorage]}

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Product Details of [ 619-58-9 ]

CAS No. :619-58-9 MDL No. :MFCD00002533
Formula : C7H5IO2 Boiling Point : -
Linear Structure Formula :- InChI Key :GHICCUXQJBDNRN-UHFFFAOYSA-N
M.W : 248.02 Pubchem ID :12085
Synonyms :

Calculated chemistry of [ 619-58-9 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 10
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 : 46.12
TPSA : 37.3 ?2

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) : -5.67 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.52
Log Po/w (XLOGP3) : 3.02
Log Po/w (WLOGP) : 1.99
Log Po/w (MLOGP) : 2.52
Log Po/w (SILICOS-IT) : 2.18
Consensus Log Po/w : 2.25

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.66
Solubility : 0.0545 mg/ml ; 0.00022 mol/l
Class : Soluble
Log S (Ali) : -3.47
Solubility : 0.0844 mg/ml ; 0.00034 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.73
Solubility : 0.465 mg/ml ; 0.00187 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.57

Safety of [ 619-58-9 ]

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 [ 619-58-9 ]

* 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.

  • Downstream synthetic route of [ 619-58-9 ]

[ 619-58-9 ] Synthesis Path-Downstream   1~15

  • 1
  • [ 619-58-9 ]
  • [ 35674-27-2 ]
  • 2
  • [ 94-26-8 ]
  • [ 619-58-9 ]
  • 4-(n-Butoxycarbonyl)phenyl 4'-iodobenzoate [ No CAS ]
  • 3
  • [ 619-58-9 ]
  • [ 7697-37-2 ]
  • [ 35674-27-2 ]
  • 4
  • [ 20651-67-6 ]
  • [ 64-19-7 ]
  • chromium trioxide [ No CAS ]
  • [ 619-58-9 ]
  • 5
  • [ 619-58-9 ]
  • [ 1692-15-5 ]
  • [ 4385-76-6 ]
  • 6
  • [ 67-56-1 ]
  • [ 619-58-9 ]
  • [ 14047-29-1 ]
  • [ 792-74-5 ]
  • 7
  • [ 158937-25-8 ]
  • [ 619-58-9 ]
  • [ 158938-08-0 ]
YieldReaction ConditionsOperation in experiment
With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); In ethanol; water; toluene; for 18h;Heating / reflux; 25 g (0,088 mol) 4'-n-Pentoxy[1,1']biphenyl-4-boronsaeure und 21,8 g (0,088 mol) 4-lodbenzoesaeure werden unter Inertgasatmosphaere in einer Mischung aus 270 ml Ethanol, 750 ml Toluol und 132 ml einer 2M Sodaloesung suspendiert, mit 5,08 g (4,4 mmol) Tetrakis(triphenylphosphin)palladium versetzt und im Anschluss daran 18 Stunden unter Rueckfluss erhitzt. Die grau-braune Mischung wird abgekuehlt, angesaeuert und mit Ethylacetat extrahiert. Die organische Phase wird mit Wasser und gesaettigter Kochsalzloesung gewaschen, getrocknet (Natriumsulfat) und ueber Celite filtriert. Nach Entfernen der Loesungsmittel erhaelt man 1,2 g eines Feststoffes, der nach HPLC-Analyse (Vergleich mit Referenzsubstanz) jedoch keinerlei 4"-n-Pentoxy[1,1':4',1"]terphenyl-4-carbonsaeure enthaelt. Eine Bildung von 4-n-Pentoxy[1,1':4',1"]terphenyl-4-carbonsaeure hat auf dem in WO 94/25050 angegebenen Syntheseweg offensichtlich nicht stattgefunden.
  • 8
  • [ 619-58-9 ]
  • [ 175883-62-2 ]
  • [ 71-36-3 ]
  • [ 885965-61-7 ]
YieldReaction ConditionsOperation in experiment
30% With caesium carbonate;tetrakis(triphenylphosphine)palladium (0); In water; ethyl acetate; toluene; Step 1: 3-Methyl-4-methoxyphenylboronic acid (542 mg) was combined with 4-iodobenzoic acid (810 mg), cesium carbonate (5.32 g), toluene (16 mL), water (8 mL) and n-butanol (4 mL). The mixture was degassed under vacuum with argon purging after which, tetrakis-triphenylphosphine palladium (38 mg) was added. The reaction was heated to 80 C. for 20 hours after which, it was cooled to room temperature and diluted with ethyl acetate (16 mL). The layers were separated and the organics were concentrated to dryness. The residue was purified on silica gel (50% to 100% ethyl acetate/hexane over 40 minutes) giving 3'-methyl-4'-methoxy-4-biphenylcarboxylic acid (240 mg). Yield=30%
  • 9
  • [ 619-58-9 ]
  • [ 126617-98-9 ]
  • 2'-methoxymethyl-biphenyl-4-carboxylic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
59% With sodium carbonate;tetrakis(triphenylphosphine) palladium(0); at 90℃; for 19h; Example 61 10-[2'-(METHOXYMETHYL)-1,1'-BIPHENYL-4-YL]CARBONYL}-N-(PYRIDIN-3-YLMETHYL)-10,11-DIHYDRO-5H-PYRROLO[2,1-C][1,4]BENZODIAZEPINE-3-CARBOXAMIDE Step A. 2'-Methoxymethyl-biphenyl-4-carboxylic acid; To a suspension of 4-iodobenzoic acid (0.82 g, 3.31 mmol) and <strong>[126617-98-9]2-methoxymethylphenylboronic acid</strong> (0.55 g, 3.31 mmol) in dry acetonitrile (30 mL) was added a 0.4 M aqueous sodium carbonate solution (30 mL) and the reaction mixture purged with nitrogen for 10 minutes. Tetrakis(triphenylphosphine)palladium(0) (90 mg, 0.078 mmol) was then added and the reaction mixture heated to 90 C. for 19 hours. The hot reaction mixture was filtered through celite, concentrated in vacuo to remove acetonitrile and the resulting aqueous suspension washed with ethyl acetate (2×30 mL). The aqueous phase was acidified to pH 1 by the addition of concentrated hydrochloric acid, the resulting white suspension cooled to 4 C. for 1 hour and the solid product filtered. Recrystallization from dichloroethane gave the title compound (0.469 g, 59%) as a white solid, m.p. 164.5-165.5 C. MS [(-)ESI, m/z]: 241 [M-H]-
  • 10
  • [ 619-58-9 ]
  • [ 39987-25-2 ]
  • [ 876587-82-5 ]
YieldReaction ConditionsOperation in experiment
With 4-methyl-morpholine; benzotriazol-1-ol; N-(3-dimethylaminopropyl)-N-ethylcarbodiimide; In N,N-dimethyl-formamide; at 45℃; Iminodiacetic dimethyl ester hydrochloride (624 mg, 3.24 mmol) was suspended in 5 mL of anhydrous DMF under nitrogen, and N-methylmorpholine (360 muL, 3.27 mmol) was added. After 5 minutes, 4-iodobenzoic acid (805 mg, 3.25 mmol) was added, followed by HOBt (450 mg, 3.33 mmol) and EDC (1.0 g, 5.28 mmol). The reaction was stirred overnight at 45 0C. The solvent was removed and the residue was dissolved in EtOAc (20 mL) and washed with 0.5 M HCl, sat. NaHCO3 and water. The organic phase was collected, the solvent removed and the mixture purified by column chromatography (silica; hexanes : EtOAc 90:10 - 65:45), yielding the product as a white solid. MS(ES+): Cal'd. 392.00 (MH+), exp. 391.98 (MH+).
  • 11
  • [ 619-58-9 ]
  • [ 163520-14-7 ]
  • [ 1059103-86-4 ]
  • 13
  • [ 619-58-9 ]
  • [ 97963-62-7 ]
  • 4-[5-(difluoromethoxy)-1H-benzimidazol-2-yl]sulfanyl}benzoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
83% With copper(l) iodide; 1,10-Phenanthroline; potassium carbonate; In N,N-dimethyl-formamide; at 140℃; for 22h; General procedure: CuI (0.05 equiv), 1,10-phenanthroline (0.1 equiv) and K2CO3 (2 equiv) were placed in an oven-dried screw-capped test tube with Teflon-lined septum that was filled with nitrogen. About 2.5 mL of dry DMF was then added at room temperature. Now the corresponding aryl iodide (1.0 mmol) was added followed by MBI or FMBI (1.0 equiv) and the tube was placed in the preheated oil bath at 140 C and the reaction mixture was magnetically stirred for 22 h. After complete disappearance of iodobenzene (the progress of the reaction was followed by TLC), the reaction mixture was allowed to cool to room temperature. Then water was added and the reaction mixture was extracted with ethyl acetate. After removal of the solvent in vacuum, the crude residue was purified by column chromatography.5- (or 6-) (Difluoromethoxy)-2-(phenylsulfanyl)-1H-benzimidazole (1).
  • 15
  • [ 619-58-9 ]
  • [ 216019-28-2 ]
  • 3'‐iso-propyl‐(1,1'‐biphenyl)‐4‐carboxylic acid [ No CAS ]
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