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[ CAS No. 117-21-5 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 117-21-5
Chemical Structure| 117-21-5
Chemical Structure| 117-21-5
Structure of 117-21-5 * Storage: {[proInfo.prStorage]}
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Product Details of [ 117-21-5 ]

CAS No. :117-21-5 MDL No. :MFCD00023107
Formula : C8H3ClO3 Boiling Point : -
Linear Structure Formula :- InChI Key :UERPUZBSSSAZJE-UHFFFAOYSA-N
M.W : 182.56 Pubchem ID :67014
Synonyms :

Calculated chemistry of [ 117-21-5 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.2
TPSA : 43.37 Ų

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) : -6.05 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.19
Log Po/w (XLOGP3) : 1.92
Log Po/w (WLOGP) : 1.65
Log Po/w (MLOGP) : 2.24
Log Po/w (SILICOS-IT) : 2.47
Consensus Log Po/w : 1.89

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.55
Solubility : 0.513 mg/ml ; 0.00281 mol/l
Class : Soluble
Log S (Ali) : -2.45
Solubility : 0.641 mg/ml ; 0.00351 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.08
Solubility : 0.151 mg/ml ; 0.000828 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.89

Safety of [ 117-21-5 ]

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 [ 117-21-5 ]

* 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 [ 117-21-5 ]
  • Downstream synthetic route of [ 117-21-5 ]

[ 117-21-5 ] Synthesis Path-Upstream   1~7

  • 1
  • [ 51108-30-6 ]
  • [ 117-21-5 ]
  • [ 126-71-6 ]
  • [ 5329-14-6 ]
  • [ 4743-17-3 ]
  • [ 63497-60-9 ]
Reference: [1] Patent: US4306074, 1981, A,
  • 2
  • [ 89-20-3 ]
  • [ 27563-65-1 ]
  • [ 118-45-6 ]
  • [ 117-21-5 ]
Reference: [1] Patent: US2006/4223, 2006, A1, . Location in patent: Page/Page column 9
[2] Patent: US2006/4223, 2006, A1, . Location in patent: Page/Page column 9
  • 3
  • [ 85-44-9 ]
  • [ 118-45-6 ]
  • [ 117-21-5 ]
  • [ 942-06-3 ]
  • [ 51971-64-3 ]
Reference: [1] Journal of Organic Chemistry, 1983, vol. 48, # 15, p. 2465 - 2468
[2] Journal of Organic Chemistry, 1983, vol. 48, # 15, p. 2465 - 2468
[3] Journal of Organic Chemistry, 1983, vol. 48, # 15, p. 2465 - 2468
  • 4
  • [ 117-21-5 ]
  • [ 4466-59-5 ]
  • [ 88389-98-4 ]
Reference: [1] Journal of Organic Chemistry, 1992, vol. 57, # 20, p. 5532 - 5535
  • 5
  • [ 117-21-5 ]
  • [ 652-39-1 ]
Reference: [1] Patent: US4343951, 1982, A,
  • 6
  • [ 118-45-6 ]
  • [ 117-21-5 ]
  • [ 36978-41-3 ]
YieldReaction ConditionsOperation in experiment
87.7% at 30℃; for 8 h; Inert atmosphere In a 1000 ml three-necked flask, 18.3 g (0.1 mol) of 4-chlorophthalic anhydride and 18.3 g (0.1 mol) were added 3-chlorophthalic anhydride, 300 g of anisole as solvent, 0.13 g (0.001 mol) of nickel chloride as a catalyst, 0.198 g (0.001 mol) of C-1 as a catalyst ligand, and 0.03 g (0.0003 mol) of sodium bromide as a catalyst Auxiliary, 13 g (0.2 mol) of zinc powder was used as a reducing agent, and the reaction was stirred at 30 ° C for 8 hours under a nitrogen atmosphere. The reaction solution was filtered to remove insoluble solids in the reaction liquid. 300 g of methanol was added to the filtration mother liquor, and the product was precipitated, filtered, and dried to obtain 25.8 g of the product 2,3,3',4'-biphenyltetracarboxylic dianhydride, yield 87.7percent.
Reference: [1] Patent: CN108250169, 2018, A, . Location in patent: Paragraph 0010; 0052-0055; 0058; 0061; 0064; 0071
  • 7
  • [ 118-45-6 ]
  • [ 117-21-5 ]
  • [ 89-20-3 ]
  • [ 27563-65-1 ]
Reference: [1] Patent: US6670487, 2003, B1, . Location in patent: Page column 13-15
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