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[ CAS No. 50984-88-8 ] {[proInfo.proName]}

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Chemical Structure| 50984-88-8
Chemical Structure| 50984-88-8
Structure of 50984-88-8 * Storage: {[proInfo.prStorage]}
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Quality Control of [ 50984-88-8 ]

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Product Details of [ 50984-88-8 ]

CAS No. :50984-88-8 MDL No. :MFCD00042785
Formula : C24H22O4 Boiling Point : -
Linear Structure Formula :- InChI Key :PXCIPOXPHMTCIL-UHFFFAOYSA-N
M.W : 374.43 Pubchem ID :628858
Synonyms :

Calculated chemistry of [ 50984-88-8 ]

Physicochemical Properties

Num. heavy atoms : 28
Num. arom. heavy atoms : 18
Fraction Csp3 : 0.21
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 108.53
TPSA : 66.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -5.84 cm/s

Lipophilicity

Log Po/w (iLOGP) : 3.04
Log Po/w (XLOGP3) : 3.87
Log Po/w (WLOGP) : 4.69
Log Po/w (MLOGP) : 3.91
Log Po/w (SILICOS-IT) : 5.91
Consensus Log Po/w : 4.28

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -4.94
Solubility : 0.00427 mg/ml ; 0.0000114 mol/l
Class : Moderately soluble
Log S (Ali) : -4.97
Solubility : 0.00402 mg/ml ; 0.0000107 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -7.94
Solubility : 0.00000428 mg/ml ; 0.0000000114 mol/l
Class : Poorly soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 3.48

Safety of [ 50984-88-8 ]

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

Application In Synthesis of [ 50984-88-8 ]

* 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 [ 50984-88-8 ]

[ 50984-88-8 ] Synthesis Path-Upstream   1~1

  • 1
  • [ 95-87-4 ]
  • [ 85-44-9 ]
  • [ 50984-88-8 ]
YieldReaction ConditionsOperation in experiment
85% at 90℃; for 5 h; A mixture of 2,5-dimethylphenol (0.133 mol), phthalic anhydride (0.074 mol), reaction medium (0.416 mol), and Lewis acid (0.029 mol), was stirred and heated at 90° C. for 5 hours.
The reaction mixture was cooled to room temperature and added to ice-water mixture when the product precipitated.
The product was filtered, thoroughly washed with water and dried.
Recrystallization from methanol with charcoal treatment furnished pure 3,3-bis-(4-hydroxy-3,6-diimethylphenyl)-1-(3H)-isobenzofuranone as pale yellow crystals in 85percent yield. IR (KBr): 3393, 1729, 1611 cm-1. 1H-NMR (DMSO-d6): δ 9.40 (s, 2H, 2OH), 1.95 (s, 12H, 4CH3), 6.59-6.63 (m, 4H, aromatic), 7.46-7.91 (m, 4H, aromatic) ppm.
Mass spectra: m/z 374 (M+).
Reference: [1] Patent: US2006/222601, 2006, A1, . Location in patent: Page/Page column 25
[2] Tetrahedron Letters, 2009, vol. 50, # 46, p. 6261 - 6263
[3] Zeitschrift fuer Anorganische und Allgemeine Chemie, 1929, vol. 178, p. 54,56
[4] Roczniki Chemii, 1931, vol. 11, p. 103,109; dtsch. Ref. S. 111[5] Chem. Zentralbl., 1931, vol. 102, # I, p. 2473
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