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[ CAS No. 2215-77-2 ] {[proInfo.proName]}

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Chemical Structure| 2215-77-2
Chemical Structure| 2215-77-2
Structure of 2215-77-2 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 2215-77-2 ]

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Product Details of [ 2215-77-2 ]

CAS No. :2215-77-2 MDL No. :MFCD00002539
Formula : C13H10O3 Boiling Point : -
Linear Structure Formula :C6H5OC6H4COOH InChI Key :RYAQFHLUEMJOMF-UHFFFAOYSA-N
M.W : 214.22 Pubchem ID :75182
Synonyms :

Calculated chemistry of [ 2215-77-2 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 59.92
TPSA : 46.53 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -4.83 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.08
Log Po/w (XLOGP3) : 3.91
Log Po/w (WLOGP) : 3.18
Log Po/w (MLOGP) : 2.81
Log Po/w (SILICOS-IT) : 2.43
Consensus Log Po/w : 2.88

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.99
Solubility : 0.022 mg/ml ; 0.000103 mol/l
Class : Soluble
Log S (Ali) : -4.59
Solubility : 0.00556 mg/ml ; 0.000026 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -4.04
Solubility : 0.0198 mg/ml ; 0.0000923 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.46

Safety of [ 2215-77-2 ]

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 [ 2215-77-2 ]

* 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 [ 2215-77-2 ]

[ 2215-77-2 ] Synthesis Path-Downstream   1~6

  • 2
  • [ 515162-19-3 ]
  • [ 2215-77-2 ]
  • N-[3-(4-methyl-piperazin-1-ylmethyl)-benzyl]-4-phenoxy-benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
With 1-ethyl-(3-(3-dimethylamino)propyl)-carbodiimide hydrochloride; N-ethyl-N,N-diisopropylamine; In dichloromethane; for 2.0h; To a stirred solution of 3-cyanobenzaldeliyde (3.25 mmol) was added iV-metliyl piperizine (3.25 mmol) followed by NaB(OAc)3H (4.25 (mmol). The mixture was stirred for 4 h and concentrated. The residual material was partitioned between CH2Cl2 and NaHCC>3 (sat.) and the organic phase was then collected. The organic phase was concentrated (0.70 g, 3.25 mmol) and dissolved in THF (5 mL). The solution was cooled in an ice bath, and to this was added lithium aluminum hydride (1.0 M in THF, 4.8 mL, 4.88 mmol). The solution was warmed to room temperature and stirred for 2 h. The reaction was quenched with excess sodium sulfate decahydrate (~1 g), and then filtered through diatomaceous earth. The material was concentrated to give a clear oil of the benzylamine which was used without further purification. 4-Phenoxy benzoic acid was dissolved in CH2Cl2 (2 mL) and to titiis was added EDCI (0.107 g, 0.56 mmol) followed by DIEA (0.048 mL, 0.56 mmol) and the benzyl amine obtained from the previous step (0.10 g, 0.50 mmol). The reaction was stirred for 2 h, and then partitioned between CH2Cl2 and NaHCO3 (sat.). The organic layer was concentrated and the residual oil chromatographed (SiO2, CH2Cl2/5% NH3 in MeOH, 95:5) to give the title compound as a white solid.1HNMR (CDCl3, 300 MHz) delta 2.30 (s, 3H), 2.49 (br s, 8H), 3.51 (s, 2H), 4.63 (d, 2H, J = 5.4 Hz), 6.27 (s, IH), 6.96-7.05 (m, 4H), 7.16 (t, IH, J = 7.5 Hz), 7.25 (m, IH), 7.30-7.39 (m, 5H), 7.75-7.78 (d, 2H, J = 7.8 Hz).
  • 3
  • [ 2215-77-2 ]
  • [ 7605-28-9 ]
  • [ 3112-85-4 ]
  • [ 3096-81-9 ]
YieldReaction ConditionsOperation in experiment
53% With aluminum (III) chloride; at 200℃; for 3h;Inert atmosphere; General procedure: In a 10 mL round-bottomed flask, (phenylsulfonyl)acetonitrile (544mg, 3.0 mmol, 1.0 equiv) was added to a mixture of acid 1(3.0mmol) and AlCl3(8 mg, 0.06 mmol, 0.02 equiv). The mixture was then stirred under argon at 200 C for 3 h. After completion of the reaction, the crude mixture was diluted with CH2Cl2(5 mL + 5 mL),silica gel (3 g) was then added to make a solid deposit after evaporation of the solvent. A silica gel column chromatography (eluent:PE-EtOAc, 95:5) finally afforded the pure nitrile together with methyl phenyl sulfone.
  • 4
  • [ 544-13-8 ]
  • [ 2215-77-2 ]
  • [ 1121-89-7 ]
  • [ 3096-81-9 ]
YieldReaction ConditionsOperation in experiment
78% With aluminum (III) chloride; at 200℃; for 5h;Sealed tube; General procedure: In a glass tube, the glutaronitrile (282 mg, 3.0 mmol, 1.0 equiv) wasadded to a mixture ofthe respective acid 1(3.0 mmol) and AlCl3(8mg, 0.06 mmol, 0.02 equiv). The tubewas then sealed (with a screwcap) and the mixture was allowed to stir at 200 C for 5 h. Aftercompletion of the reaction, the crude mixture was diluted withEtOH (10 mL), silica gel (3 g) was then added to this crude materialto make a solid deposit after evaporation of the EtOH. A silica gelcolumn chromatography (eluent: PE-EtOAc, 95:5) finally affordedthe pure nitrile together with the cyclic imide. Conversion into thedesired nitrile was determined by 1H NMR analysis of the crudemixture. Given yields were reported for isolated products (Table 2).
  • 5
  • [ 138588-22-4 ]
  • [ 2215-77-2 ]
  • 4-phenoxy-N-[3-(2-pyridyl)-1,2,4-thiadiazol-5-yl]benzamide [ No CAS ]
YieldReaction ConditionsOperation in experiment
24% With N-[(dimethylamino)-1H-1,2,3-triazolo[4,5-b]pyridine-1-ylmethylene]-N-methylmethanaminium hexafluorophosphate N-oxide; N-ethyl-N,N-diisopropylamine; In N,N-dimethyl-formamide; at 50.0℃; for 16.0h;Inert atmosphere; 3-Pyridin-2-y]-[l ,2,4]thiadiazol-5-ylamine (50 mg, 0.28 mmol), 4~phenoxybenzoic acid (120 mg, 0.56 mmol), and l -[is(dimethyiamino)methylene]-lH-l,2,3-triazolo[4,5-b]pyridinium 3-oxid hexafluorophosphate (128 mg, 0.34 mmol) was placed in a vial. Then dissolved in DMF (3 mL, anhydrous), added N,N-diisopropylet ylamine (98 ,uL, 0.56 mmol), and stirred at 50 C for 16 h. The reaction was diluted with water and extracted with EtOAc (x 3). The combined organic layers were dried and concentrated onto celite. Purified by normal phase chromatography (solvent A CC12, solvent B CH2Cl2/MeOH. NH4OH 90: 10: 1, gradient from 0 - 50% B). Collected the desired product (25.2 mg, 0.0674 mmol, 24%). JH NMR (400 MHz, DMSO-t e) 6 ppm 7.1 1 (d, J-8.83 Hz, 2 H) 7.16 (d, J-7.66 Hz, 2 H) 7.23 - 7.31 (m, 1 H) 7.43 - 7.56 (m, 3 H) 7.98 (td, J=7.75, 1.73 Hz, i H) 8.24 (d, J-8.74 Hz, 3 H) 8.72 (d, J=4.34 Hz, 1 H) 13.71 (br. s., 1 H); LCMS (M/Z): M-H-f 375.
  • 6
  • [ 2215-77-2 ]
  • C57H94N11O16Pol [ No CAS ]
  • [ 71989-35-0 ]
  • [ 125238-99-5 ]
  • C60H90N16O14 [ No CAS ]
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