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[ CAS No. 5326-39-6 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 5326-39-6
Chemical Structure| 5326-39-6
Chemical Structure| 5326-39-6
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Product Details of [ 5326-39-6 ]

CAS No. :5326-39-6 MDL No. :MFCD00024196
Formula : C7H6INO2 Boiling Point : -
Linear Structure Formula :- InChI Key :DKYCDXAZCHMPSJ-UHFFFAOYSA-N
M.W : 263.03 Pubchem ID :138455
Synonyms :

Calculated chemistry of [ 5326-39-6 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 1
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 52.95
TPSA : 45.82 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) : -5.94 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 2.77
Log Po/w (WLOGP) : 2.51
Log Po/w (MLOGP) : 2.92
Log Po/w (SILICOS-IT) : 1.09
Consensus Log Po/w : 2.2

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.55
Solubility : 0.0735 mg/ml ; 0.00028 mol/l
Class : Soluble
Log S (Ali) : -3.39
Solubility : 0.108 mg/ml ; 0.000409 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.12
Solubility : 0.201 mg/ml ; 0.000764 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.98

Safety of [ 5326-39-6 ]

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 [ 5326-39-6 ]

* 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.

  • Upstream synthesis route of [ 5326-39-6 ]
  • Downstream synthetic route of [ 5326-39-6 ]

[ 5326-39-6 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 5326-39-6 ]
  • [ 35674-27-2 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 30, p. 5416 - 5421
  • 2
  • [ 27329-27-7 ]
  • [ 5326-39-6 ]
YieldReaction ConditionsOperation in experiment
53% With 2.9-dimethyl-1,10-phenanthroline; oxygen; copper (I) acetate; silver sulfate; sodium iodide In dimethyl sulfoxide at 160℃; for 24 h; Schlenk technique Silak reaction tube equipped with a magnetic stirrer was charged with 6.2 mg of silver sulfate,21.8 mg of copper acetate, 12.5 mg of 2,9-dimethyl-1,10-o-phenanthroline,36.2 mg of 2-nitro-4-methylbenzoic acid and 45 mg of sodium iodide4 mL of dimethyl sulfoxide. Heat 160 ° C in the presence of oxygenReaction for 24 hours. After the reaction was completed, distilled water was added to quench the reaction,Extraction with ethyl acetate 3 times, each time 10mL,The combined organic phases were concentrated to give 27.9 mg of 2-nitro-4-methyliodobenzene,The yield is 53percent.
Reference: [1] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 2794 - 2803
[2] Patent: CN107325002, 2017, A, . Location in patent: Paragraph 0091
[3] Organic and Biomolecular Chemistry, 2018, vol. 16, # 30, p. 5416 - 5421
  • 3
  • [ 89-62-3 ]
  • [ 5326-39-6 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 32, p. 7354 - 7358
[2] Justus Liebigs Annalen der Chemie, 1871, vol. 158, p. 344
[3] Chemische Berichte, 1906, vol. 39, p. 269
[4] Canadian Journal of Chemistry, 2005, vol. 83, # 3, p. 213 - 219
[5] Organic Letters, 2009, vol. 11, # 18, p. 4036 - 4039
[6] Organic Letters, 2010, vol. 12, # 8, p. 1696 - 1699
[7] Advanced Synthesis and Catalysis, 2010, vol. 352, # 18, p. 3355 - 3363
[8] Journal of Organic Chemistry, 2012, vol. 77, # 9, p. 4420 - 4424
[9] Tetrahedron, 2017, vol. 73, # 34, p. 5072 - 5081
  • 4
  • [ 624-31-7 ]
  • [ 99-99-0 ]
  • [ 5326-39-6 ]
  • [ 41252-97-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1988, p. 1281 - 1286
  • 5
  • [ 624-31-7 ]
  • [ 99-99-0 ]
  • [ 1608-47-5 ]
  • [ 32704-08-8 ]
  • [ 32704-10-2 ]
  • [ 5326-39-6 ]
  • [ 41252-97-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, # 11, p. 2029 - 2035[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 11, p. 2251 - 2258
  • 6
  • [ 624-31-7 ]
  • [ 99-99-0 ]
  • [ 5326-39-6 ]
  • [ 41252-97-5 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1988, p. 1281 - 1286
  • 7
  • [ 624-31-7 ]
  • [ 99-99-0 ]
  • [ 1608-47-5 ]
  • [ 32704-08-8 ]
  • [ 32704-10-2 ]
  • [ 5326-39-6 ]
  • [ 41252-97-5 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1988, vol. 24, # 11, p. 2029 - 2035[2] Zhurnal Organicheskoi Khimii, 1988, vol. 24, # 11, p. 2251 - 2258
  • 8
  • [ 5326-39-6 ]
  • [ 556-63-8 ]
  • [ 27329-27-7 ]
Reference: [1] Organic Letters, 2003, vol. 5, # 23, p. 4269 - 4272
  • 9
  • [ 5326-39-6 ]
  • [ 13194-69-9 ]
Reference: [1] Angewandte Chemie - International Edition, 2011, vol. 50, # 32, p. 7354 - 7358
[2] American Chemical Journal, 1910, vol. 44, p. 131[3] Chem. Zentralbl., 1910, vol. 81, # II, p. 877
[4] Journal of the Chemical Society, 1926, p. 2038
[5] Chemische Berichte, 1906, vol. 39, p. 269
[6] Collection of Czechoslovak Chemical Communications, 1979, vol. 44, # 9, p. 2677 - 2688
[7] Advanced Synthesis and Catalysis, 2010, vol. 352, # 18, p. 3355 - 3363
[8] Journal of Organic Chemistry, 2012, vol. 77, # 9, p. 4420 - 4424
  • 10
  • [ 5326-39-6 ]
  • [ 160003-66-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2018, vol. 16, # 30, p. 5416 - 5421
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