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[ CAS No. 2215-89-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 2215-89-6
Chemical Structure| 2215-89-6
Structure of 2215-89-6 * Storage: {[proInfo.prStorage]}

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Product Details of [ 2215-89-6 ]

CAS No. :2215-89-6 MDL No. :MFCD00013988
Formula : C14H10O5 Boiling Point : -
Linear Structure Formula :O((C6H4)(COOH))2 InChI Key :WVDRSXGPQWNUBN-UHFFFAOYSA-N
M.W : 258.23 Pubchem ID :75183
Synonyms :
Chemical Name :4,4'-Oxybis(benzoic acid)

Calculated chemistry of [ 2215-89-6 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 19
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 2.0
Molar Refractivity : 66.88
TPSA : 83.83 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.43 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 3.44
Log Po/w (WLOGP) : 2.88
Log Po/w (MLOGP) : 2.39
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 2.45

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.81
Solubility : 0.0399 mg/ml ; 0.000154 mol/l
Class : Soluble
Log S (Ali) : -4.88
Solubility : 0.00339 mg/ml ; 0.0000131 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.41
Solubility : 0.101 mg/ml ; 0.000393 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.55

Safety of [ 2215-89-6 ]

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 [ 2215-89-6 ]

* 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 [ 2215-89-6 ]

[ 2215-89-6 ] Synthesis Path-Downstream   1~3

  • 1
  • [ 4542-75-0 ]
  • [ 2215-89-6 ]
  • 2
  • [ 2215-89-6 ]
  • [ 117011-70-8 ]
  • [ 1365890-39-6 ]
YieldReaction ConditionsOperation in experiment
~ 100% EXAMPLE 12 (Compound 12)Oxo-bis-1,4-benzamidophenoxyisobutyric Acid; A mixture of 5.26 g (0.02 mole) 4-oxy-bis-benzoic acid and 25 ml THF and 2.2 ml (0.02 mole) triethylamine is cooled in freezer and then 2.75 ml (0.02 mole) t-butylchloroformate is added while stirring. The product is cooled again in a freezer and 3.9 g (0.04 mole) 4-aminoisobutyric acid and 1 g sodium hydroxide in 5 ml cold water is added with 20 ml THF and the solution is stirred for 2 hours. It is then evaporated by blowing air becoming a thick syrup. Cold water is added and evaporated to remove the rest of the THF. It is then acidified with acetic acid and 1 g dithionite added. The white precipitate is cooled and filtered. It is washed with water and left at room temperature to dry. The product is a white solid. To recrystallize a sample of 250 mg is dissolved in 10 ml isopropanol diluted with water and refrigerated to recrystalize into a granular white powder which is dried at room temperature for one week . . . Total yield 6.35 g (about 100%).The structure is structure 12. C34H32N2O9; mw 610; mp212-215 C.
  • 3
  • cobalt(II) nitrate hexahydrate [ No CAS ]
  • [ 2215-89-6 ]
  • [ 7732-18-5 ]
  • [ 69506-85-0 ]
  • [Co(1,3-bis(imidazol)propane)(4,4′-oxybis(benzoate))]·0.5H2O}n [ No CAS ]
YieldReaction ConditionsOperation in experiment
68% at 130℃; for 72h;Autoclave; High pressure; General procedure: A solution of 4,4′-oxybis(benzoate) (0.10 mmol, 25.8 mg),1,3-bis(imidazol)propane (0.10 mmol, 17.6 mg) andCo(NO3)2·6H2O (0.10 mmol, 29.1 mg) in distilled water(15 mL) was placed in a Teflon-lined stainless steel vessel,heated to 130 C for 3 days and then cooled to roomtemperature over 24 h. The resulting solid was washed withmethanol and dried under vacuum. Purple block crystalsof SNUT-1 were obtained with a yield of 68% based oncobalt. Elemental analysis (%): calcd for C23H21N4O5.5Co(M = 500.37): C, 55.16; H, 4.20; N, 11.19. found: C, 55.36;H, 4.12; N, 11.41. IR (cm-1): 3440 (s), 3125 (w), 2917 (w),1617 (s), 1558 (m), 1500 (w), 1423 (m), 1350 (m), 1270 (w),1153 (w), 1091 (w), 997 (w) and 721 (m).
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