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[ CAS No. 214279-40-0 ] {[proInfo.proName]}

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Chemical Structure| 214279-40-0
Chemical Structure| 214279-40-0
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Product Details of [ 214279-40-0 ]

CAS No. :214279-40-0 MDL No. :MFCD01320682
Formula : C7H6INO3 Boiling Point : -
Linear Structure Formula :- InChI Key :NLTAHTYBZZSCIT-UHFFFAOYSA-N
M.W : 279.03 Pubchem ID :2733456
Synonyms :

Calculated chemistry of [ 214279-40-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 0.0
Molar Refractivity : 54.47
TPSA : 55.05 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) : -6.32 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.73
Log Po/w (XLOGP3) : 2.37
Log Po/w (WLOGP) : 2.21
Log Po/w (MLOGP) : 2.34
Log Po/w (SILICOS-IT) : 0.64
Consensus Log Po/w : 1.86

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.3
Solubility : 0.139 mg/ml ; 0.0005 mol/l
Class : Soluble
Log S (Ali) : -3.17
Solubility : 0.19 mg/ml ; 0.000681 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.85
Solubility : 0.391 mg/ml ; 0.0014 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.08

Safety of [ 214279-40-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 214279-40-0 ]

* 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 [ 214279-40-0 ]
  • Downstream synthetic route of [ 214279-40-0 ]

[ 214279-40-0 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 1882-69-5 ]
  • [ 214279-40-0 ]
YieldReaction ConditionsOperation in experiment
63% 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,39.4 mg of 2-nitro-5-methoxybenzoic acid and 45 mg of sodium iodide4 mL of dimethyl sulfoxide.The reaction was heated at 160 ° C for 24 hours in the presence of oxygen.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 are concentrated,35.2 mg of 2-nitro-5-methoxyiodobenzene was obtained in a yield of 63percent.
Reference: [1] Patent: CN107325002, 2017, A, . Location in patent: Paragraph 0133
[2] Organic and Biomolecular Chemistry, 2018, vol. 16, # 30, p. 5416 - 5421
[3] Journal of Organic Chemistry, 2016, vol. 81, # 7, p. 2794 - 2803
  • 2
  • [ 16133-49-6 ]
  • [ 214279-40-0 ]
Reference: [1] Tetrahedron, 2009, vol. 65, # 7, p. 1281 - 1286
[2] Tetrahedron, 2003, vol. 59, # 29, p. 5507 - 5514
[3] Organic Letters, 2009, vol. 11, # 18, p. 4036 - 4039
[4] Organic Letters, 2010, vol. 12, # 8, p. 1696 - 1699
[5] Angewandte Chemie - International Edition, 2014, vol. 53, # 20, p. 5170 - 5174
  • 3
  • [ 50590-07-3 ]
  • [ 74-88-4 ]
  • [ 214279-40-0 ]
Reference: [1] Tetrahedron, 2010, vol. 66, # 47, p. 9252 - 9262
  • 4
  • [ 766-85-8 ]
  • [ 214279-40-0 ]
Reference: [1] Synlett, 2010, # 11, p. 1674 - 1678
  • 5
  • [ 626-02-8 ]
  • [ 214279-40-0 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 634[2] Journal of the Chemical Society, 1925, vol. 127, p. 1602
  • 6
  • [ 105469-13-4 ]
  • [ 214279-40-0 ]
Reference: [1] Journal of Medicinal Chemistry, 2010, vol. 53, # 2, p. 699 - 714
  • 7
  • [ 50590-07-3 ]
  • [ 77-78-1 ]
  • [ 214279-40-0 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 634[2] Journal of the Chemical Society, 1925, vol. 127, p. 1602
  • 8
  • [ 214279-40-0 ]
  • [ 104-87-0 ]
  • [ 101078-51-7 ]
Reference: [1] Synthesis (Germany), 2013, vol. 45, # 7, p. 943 - 951
  • 9
  • [ 214279-40-0 ]
  • [ 191348-14-8 ]
Reference: [1] ChemMedChem, 2016, p. 1264 - 1269
[2] Synlett, 2010, # 11, p. 1674 - 1678
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