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[ CAS No. 18698-99-2 ] {[proInfo.proName]}

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Chemical Structure| 18698-99-2
Chemical Structure| 18698-99-2
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Product Details of [ 18698-99-2 ]

CAS No. :18698-99-2 MDL No. :MFCD01646238
Formula : C9H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :QLHZKPQKYARBGT-UHFFFAOYSA-N
M.W : 161.16 Pubchem ID :87755
Synonyms :
Chemical Name :2-(2-Cyanophenyl)acetic acid

Calculated chemistry of [ 18698-99-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.11
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 42.7
TPSA : 61.09 ?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) : -6.49 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.26
Log Po/w (XLOGP3) : 1.12
Log Po/w (WLOGP) : 1.19
Log Po/w (MLOGP) : 1.02
Log Po/w (SILICOS-IT) : 1.53
Consensus Log Po/w : 1.22

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -1.78
Solubility : 2.66 mg/ml ; 0.0165 mol/l
Class : Very soluble
Log S (Ali) : -2.0
Solubility : 1.63 mg/ml ; 0.0101 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.25
Solubility : 0.904 mg/ml ; 0.00561 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.65

Safety of [ 18698-99-2 ]

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

Application In Synthesis of [ 18698-99-2 ]

* 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 [ 18698-99-2 ]

[ 18698-99-2 ] Synthesis Path-Downstream   1~14

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  • [ 186581-53-3 ]
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  • [ 20921-96-4 ]
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  • [ 55086-26-5 ]
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YieldReaction ConditionsOperation in experiment
69% Compound V (5.00 g, 0.031 mol) was dissolved in dry dichloromethane (150 mL). Afterwards, oxalylchloride (5.25 mL, 0.062 mol) was added, followed by a catalytic amount of Nu,Nu-dimethylformamide (about 0.05 mL). The mixture was then stirred at room temperature under an inert atmosphere for 70 minutes and evaporated to dryness. The oily residue was dissolved in dry tetrahydrofuran (THF) (50 mL) and added to an aqueous ammonia (26percent, 100 mL) cooled in an ice-water bath. The mixture was stirred at 0-5 °C for 20 minutes and then additional 40 minutes at room temperature. After the reaction was completed, the mixture was poured into a separation funnel and extracted by EtOAc (2 x 250 mL). The combined organic extracts were washed with saturated NaHC03 solution (2 x 100 mL), dried over MgS04 and evaporated to dryness. The crude product was crystallized from z'PrOH/hexane to give the title compound as an off- white solid (3.41 g, 69percent).
  • 8
  • [ 18698-99-2 ]
  • 2-(2-Cyano-phenyl)-N,N-dimethyl-acetamide [ No CAS ]
  • 9
  • 1-chloro-3-hydroxyquinoline [ No CAS ]
  • [ 3740-52-1 ]
  • [ 18698-99-2 ]
YieldReaction ConditionsOperation in experiment
palladium on charcoal; In aq.sodium hydroxide; (2E/Z, 4E)-N-Isobutyl 3-methyl-12-(1-chloro-3-isoquinolinyloxy)dodeca-2,4-dienamide Starting from 1-chloro-3-hydroxyquinoline and using the modified Stage a of Example CII 2-Nitrophenylacetic acid (ex Aldrich) (18.1 g) dissolved in 0.1M.aq.sodium hydroxide (100 ml) was subjected to catalytic hydrogenation (at 30-40 psi) over 10percent palladium on charcoal (2 g) until uptake ceased. The resultant solution was subjected first to diazotisation and then reaction with sodium cyanide and cuprous cyanide according to Simchen and Hafner, Ann. Chem., 1974, 1802 to give crude 2-cyanophenylacetic acid (14.9 g).
  • 10
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  • [ 62-53-3 ]
  • N-phenyl-2-(2-cyanophenyl)acetamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
92% Compound V (50.0 g, 0.310 mol) was charged to a 1 L jacketed reactor and suspended in dry ethyl acetate (700 mL). Thionyl chloride (27.2 mL, 0.372 mol) was added in one portion and the mixture was then heated at 45 °C for 2 hours. The mixture was then concentrated at a temperature 40-50 °C and reduced pressure (50- 200 mbar) to a volume of approximately 600 mL. Afterwards, the residue was cooled to 0 °C , followed by addition of aniline (62.2 mL, 0.682 mol) dissolved in ethyl acetate (150 mL). The rate of the addition was controlled to keep the temperature of the reaction mixture below 25 °C. After the addition was finished, the mixture was stirred at room temperature for 30 minutes, followed by addition of 2.5percent aqueous NaCl (200 mL) and heating the obtained mixture to 40-45°C with stirring. When all of the solid material was dissolved, the water phase was separated. The solvent in the remaining phase was replaced by isopropanol (iPrOH) by adding and evaporating of iPrOH in several portions (4 x 100 mL), then the mixture was concentrated at 40- 45 °C under reduced pressure (50-200 mbar) to a volume of approximately 400 mL, followed by addition of water (200 mL). The mixture was cooled to 0 °C, stirred at the same temperature for 30 minutes and filtered. The obtained product was then washed with 50percent aqueous iPrOH (180 mL) and dried in an inert atmosphere at room temp overnight to give compound Ill-a as an off- white solid (67.1 g, yield 92percent>) with a HPLC purity of ~92percent>. The product was analyzed by PXRD, and the PXRD pattern is shown in Figure 4.
  • 11
  • [ 18698-99-2 ]
  • [ 62-53-3 ]
  • [ 380917-97-5 ]
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  • [ 18698-99-2 ]
  • ethyl 3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-7-yl)propanoate hydrochloride [ No CAS ]
  • 3-{1-[2-(2-cyanophenyl)acetyl]-1H,2H,3H,3aH,4H,8bH-indeno[1,2-b]pyrrol-7-yl}-3-(1,4-dimethyl-1H-1,2,3-benzotriazol-5-yl)propanoic acid [ No CAS ]
YieldReaction ConditionsOperation in experiment
55% To a solution of ethyl 3-(1 ,4-dimethyl-1 H-benzo[d][1 ,2,3]triazol-5-yl)-3-(1 ,2,3,3a,4,8b- hexahydroindeno[1,2-b]pyrrol-7-yl)propanoate, hydrochloride (50 mg, 0.113 mmol) in DCM (2mL) was added <strong>[18698-99-2]2-(2-cyanophenyl)acetic acid</strong> (21.93 mg, 0.136 mmcl), TEA (0.063 mL, 0.454 mmcl) and then T3P (50percent wt in EtOAc) (0.101 mL, 0.170 mmcl). The resulting reaction mixture was stirred at ambient temperature for 30 mm. The reaction mixture was concentrated under reduced pressure and dissolved in methanol (2.000 mL) after which was added NaOH (3 N)(0.378 mL, 1.134 mmol). The resulting reaction mixture was heated with microwave at 100 C for 20 mm. The reaction mixture was acidified with HCI (3 N) to pH 34 then concentrated under reduced pressure, and purified with reverse phase HPLC to afford the desired product 3-(1 -(2- (2-cyanophenyl)acetyl)-1 ,2,3,3a,4,8b-hexahydroindeno[1 ,2-b]pyrrol-7-yl)-3-(1 ,4-dimethyl-1 Hbenzo[d][1 ,2,3]triazol-5-yl)propanoic acid (32.4 mg, 0.062 mmol, 55.0 percent yield). LC-MS m/z520.3 (M+H), 0.90 mm (ret. time).
55.0% To a solution of ethyl 3-(1,4-dimethyl-1H-benzo[d][1,2,3]triazol-5-yl)-3-(1,2,3,3a,4,8b- hexahydroindeno[1,2-b]pyrrol-7-yl)propanoate, hydrochloride (50 mg, 0.113 mmol) in DCM (2 mL) was added <strong>[18698-99-2]2-(2-cyanophenyl)acetic acid</strong> (21.93 mg, 0.136 mmol), TEA (0.063 mL, 0.454 mmol) and then T3P (50percent wt in EtOAc) (0.101 mL, 0.170 mmol). The resulting reaction mixture was stirred at ambient temperature for 30 min. The reaction mixture was concentrated under reduced pressure and dissolved in methanol (2.000 mL) after which was added NaOH (3 N) (0.378 mL, 1.134 mmol). The resulting reaction mixture was heated with microwave at 100°C for 20 min. The reaction mixture was acidified with HCl (3 N) to pH 34 then concentrated under reduced pressure, and purified with reverse phase HPLC to afford the desired product 3-(1-(2- (2-cyanophenyl)acetyl)-1,2,3,3a,4,8b-hexahydroindeno[1,2-b]pyrrol-7-yl)-3-(1,4-dimethyl-1H- benzo[d][1,2,3]triazol-5-yl)propanoic acid (32.4 mg, 0.062 mmol, 55.0 percent yield). LC-MS m/z 520.3 (M+H)+, 0.90 min (ret. time).
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