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[ CAS No. 19230-50-3 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 19230-50-3
Chemical Structure| 19230-50-3
Chemical Structure| 19230-50-3
Structure of 19230-50-3 * Storage: {[proInfo.prStorage]}
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Product Details of [ 19230-50-3 ]

CAS No. :19230-50-3 MDL No. :MFCD00234256
Formula : C7H4INO4 Boiling Point : -
Linear Structure Formula :- InChI Key :JSSFIFUXHORXJX-UHFFFAOYSA-N
M.W : 293.02 Pubchem ID :3848745
Synonyms :

Calculated chemistry of [ 19230-50-3 ]

Physicochemical Properties

Num. heavy atoms : 13
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 54.94
TPSA : 83.12 Ų

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) : -6.72 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.86
Log Po/w (XLOGP3) : 1.93
Log Po/w (WLOGP) : 1.9
Log Po/w (MLOGP) : 1.43
Log Po/w (SILICOS-IT) : 0.07
Consensus Log Po/w : 1.24

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.08
Solubility : 0.243 mg/ml ; 0.000828 mol/l
Class : Soluble
Log S (Ali) : -3.3
Solubility : 0.147 mg/ml ; 0.000502 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.09
Solubility : 2.36 mg/ml ; 0.00805 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 2.1

Safety of [ 19230-50-3 ]

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 [ 19230-50-3 ]

* 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 [ 19230-50-3 ]
  • Downstream synthetic route of [ 19230-50-3 ]

[ 19230-50-3 ] Synthesis Path-Upstream   1~11

  • 1
  • [ 19230-50-3 ]
  • [ 6313-33-3 ]
  • [ 6943-17-5 ]
YieldReaction ConditionsOperation in experiment
93% With 8-quinolinol; sodium hydroxide; copper dichloride In water at 20℃; for 0.333333 h; Sealed tube; Microwave irradiation General procedure: In a 10 mL glass tube 2-iodobenzoic acid (1.0 mmol), acetamidine hydrochloride (1.2 mmol), CuCl2 (0.1 mmol), L2 (0.1 mmol), and NaOH (4.0 equiv.) and 3.0 mL water were placed. The vessel was then sealed with a septum and placed into the microwave cavity. Initial microwave irradiation of 120 W by using a CEM Discover microwave synthesizer was used at the room temperature for 20 min. The reaction mixture was stirred continuously during the reaction. After completion of the reaction, the solvent was removed in vacuo. The residue was purified by silica gel column chromatography to afford the corresponding product. All the products were confirmed by NMR and MS spectroscopic analysis.
Reference: [1] Synthetic Communications, 2018, vol. 48, # 24, p. 3089 - 3098
  • 2
  • [ 616-79-5 ]
  • [ 19230-50-3 ]
Reference: [1] Journal of the American Chemical Society, [2] Journal of the American Chemical Society, 2009, vol. 131, p. 251 - 262
[3] Organic Letters, 2011, vol. 13, # 24, p. 6488 - 6491
[4] Tetrahedron, 2005, vol. 61, # 42, p. 10113 - 10121
[5] Magnetic Resonance in Chemistry, 1989, vol. 27, # 11, p. 1007 - 1011
[6] Tetrahedron, 2000, vol. 56, # 27, p. 4777 - 4792
[7] Organic and Biomolecular Chemistry, 2014, vol. 12, # 27, p. 5031 - 5037
[8] Patent: WO2014/189370, 2014, A1, . Location in patent: Page/Page column 28-29
[9] Organic Letters, 2018, vol. 20, # 2, p. 345 - 348
  • 3
  • [ 88-67-5 ]
  • [ 19230-50-3 ]
YieldReaction ConditionsOperation in experiment
42% at 135℃; for 1 h; During this preparation up to 25 mmol I2 are formed. Therefore, the synthesis has to be conducted in a well-ventilated fume cupboard. Prepared according to literature procedure [10]. 2-Iodobenzoic acid (4, 10 g, 40.3 mmol, 1 equiv) was added to a mixture of HNO3 (35 mL, 65percent) and H2SO4 (85 mL, 95percent). The solution was heated to 135 °C and stirred for 1 h. Subsequently, the resulting brown slurry was poured onto ice and the grey precipitate was filtered off and washed with copious amounts of water. Then, the filtrate was suspended in water (100 mL), heated to 100 °C and treated with a solution of KI (8.5 g, 51.2 mmol, 1.3 equiv) and H2SO4 (5 drops) in water (10 mL) over the course of 1 h. Finally, the brown suspension was filtered hot and washed with water to afford the pure product (5 g, 42percent) as a brown solid. If impure product is obtained, boiling with water followed by hot filtration can be applied.
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 12, p. 4778 - 4783
[2] Synlett, 2013, vol. 24, # 13, p. 1707 - 1711
[3] Beilstein Journal of Organic Chemistry, 2014, vol. 10, p. 1 - 6
[4] Organic Letters, 2011, vol. 13, # 3, p. 518 - 521
[5] Helvetica Chimica Acta, 1930, vol. 13, p. 310,311[6] Helvetica Chimica Acta, 1932, vol. 15, p. 1102
[7] Chemische Berichte, 1893, vol. 26, p. 2473
[8] Patent: US6225323, 2001, B1,
  • 4
  • [ 88-67-5 ]
  • [ 19230-50-3 ]
  • [ 5398-69-6 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 2, p. 355 - 358
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 45, p. 9680 - 9684
  • 5
  • [ 17420-30-3 ]
  • [ 19230-50-3 ]
Reference: [1] Magnetic Resonance in Chemistry, 1989, vol. 27, # 11, p. 1007 - 1011
  • 6
  • [ 400-75-9 ]
  • [ 19230-50-3 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 3459,3463[2] Journal of the Chemical Society, 1954, p. 1071,1074
  • 7
  • [ 344-62-7 ]
  • [ 19230-50-3 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 3459,3463[2] Journal of the Chemical Society, 1954, p. 1071,1074
  • 8
  • [ 121-01-7 ]
  • [ 19230-50-3 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 3459,3463[2] Journal of the Chemical Society, 1954, p. 1071,1074
  • 9
  • [ 395-68-6 ]
  • [ 19230-50-3 ]
Reference: [1] Journal of the Chemical Society, 1951, p. 3459,3463[2] Journal of the Chemical Society, 1954, p. 1071,1074
  • 10
  • [ 88-67-5 ]
  • [ 7664-93-9 ]
  • [ 7697-37-2 ]
  • [ 19230-50-3 ]
Reference: [1] Helvetica Chimica Acta, 1930, vol. 13, p. 310,311[2] Helvetica Chimica Acta, 1932, vol. 15, p. 1102
  • 11
  • [ 88-67-5 ]
  • [ 19230-50-3 ]
  • [ 5398-69-6 ]
Reference: [1] Dalton Transactions, 2013, vol. 42, # 2, p. 355 - 358
[2] Organic and Biomolecular Chemistry, 2017, vol. 15, # 45, p. 9680 - 9684
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