Home Cart 0 Sign in  
X

[ CAS No. 75581-11-2 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 75581-11-2
Chemical Structure| 75581-11-2
Chemical Structure| 75581-11-2
Structure of 75581-11-2 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 75581-11-2 ]

Related Doc. of [ 75581-11-2 ]

Alternatived Products of [ 75581-11-2 ]

Product Details of [ 75581-11-2 ]

CAS No. :75581-11-2 MDL No. :MFCD03425972
Formula : C8H9IO Boiling Point : -
Linear Structure Formula :- InChI Key :FKBRRGQXYZMUNC-UHFFFAOYSA-N
M.W : 248.06 Pubchem ID :3854867
Synonyms :

Calculated chemistry of [ 75581-11-2 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 1
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 50.62
TPSA : 9.23 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) : -5.75 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.48
Log Po/w (XLOGP3) : 2.91
Log Po/w (WLOGP) : 2.61
Log Po/w (MLOGP) : 3.03
Log Po/w (SILICOS-IT) : 3.25
Consensus Log Po/w : 2.85

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.59
Solubility : 0.0639 mg/ml ; 0.000257 mol/l
Class : Soluble
Log S (Ali) : -2.76
Solubility : 0.426 mg/ml ; 0.00172 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.87
Solubility : 0.0336 mg/ml ; 0.000136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.75

Safety of [ 75581-11-2 ]

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 [ 75581-11-2 ]

* 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 [ 75581-11-2 ]
  • Downstream synthetic route of [ 75581-11-2 ]

[ 75581-11-2 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 578-58-5 ]
  • [ 75581-11-2 ]
YieldReaction ConditionsOperation in experiment
97% With N-iodo-succinimide; [bis(trifluoromethanesulfonyl)imidate](triphenylphosphine)gold(I) In dichloromethane; toluene at 20℃; for 14 h; General procedure: To a stirred solution of the substrate (1 mmol) in CH2Cl2 or (CH2Cl)2 (0.1 M) were added Ph3PAuNTf2 (0.025 mmol, 19 mg; complex Ph3PAuNTf2 toluene, 2:1) followed by N-iodosuccinimide (1.1 mmol, 248 mg). The resulting solution was stirred at r.t. or under reflux until complete conversion of the starting material. After removal of the solvent under reduced pressure, the crude material was purified by flash column chromatography using different gradients of hexanes and EtOAc to obtain the pure desired products.
96 %Chromat. With iodine; nitrosonium tetrafluoroborate In acetonitrile at 30℃; for 5 h; Sealed tube To 45 mL of the reaction tube was added 0.5 mmol of 2-methylanisole, 0.25 mmol of I2, 1.5 mL of acetonitrile solution of nitrosonium tetrafluoroborate (1.5 mL of solution containing 0.1 mmol of nitrosonium tetrafluoroborate) The sealed reaction tube was subjected to a reaction under a magnetic stirring at a controlled temperature of 30 ° C for 5 hours, followed by cooling the reaction system to room temperature. The reaction mixture was purified by column chromatography to give 3-methyl-4-methoxyiodobenzene with a GC internal standard yield of 96percent. The structure of the product was determined using 1H-NMR and 13C-NMR, see Figure 5-6.
Reference: [1] Synthetic Communications, 2003, vol. 33, # 8, p. 1319 - 1323
[2] Chemistry Letters, 1988, # 5, p. 795 - 798
[3] Synlett, 2014, vol. 25, # 3, p. 399 - 402
[4] Tetrahedron Letters, 1996, vol. 37, # 23, p. 4081 - 4084
[5] Journal of Organic Chemistry, 2006, vol. 71, # 11, p. 4349 - 4352
[6] Synthesis, 1995, # 10, p. 1273 - 1277
[7] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1130 - 1136
[8] Synthetic Communications, 2005, vol. 35, # 10, p. 1313 - 1318
[9] Canadian Journal of Chemistry, 2005, vol. 83, # 10, p. 1808 - 1811
[10] Asian Journal of Chemistry, 2011, vol. 23, # 1, p. 41 - 43
[11] Tetrahedron Letters, 2003, vol. 44, # 49, p. 8781 - 8785
[12] Chinese Chemical Letters, 2012, vol. 23, # 3, p. 261 - 264
[13] Angewandte Chemie - International Edition, 2013, vol. 52, # 48, p. 12674 - 12678[14] Angew. Chem., 2013, vol. 125, # 48, p. 12906 - 12910
[15] Advanced Synthesis and Catalysis, 2013, vol. 355, # 17, p. 3437 - 3442
[16] Tetrahedron Letters, 2002, vol. 43, # 51, p. 9457 - 9459
[17] Synlett, 2003, # 12, p. 1895 - 1897
[18] Tetrahedron Letters, 2002, vol. 43, # 29, p. 5047 - 5048
[19] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 1004 - 1005
[20] Chemistry - A European Journal, 2015, vol. 21, # 34, p. 11976 - 11979
[21] Bulletin of the Chemical Society of Japan, 1992, vol. 65, # 1, p. 306 - 308
[22] Recueil des Travaux Chimiques des Pays-Bas, 1931, vol. 50, p. 657,658
[23] Journal of the American Chemical Society, 1930, vol. 52, p. 1570
[24] Synthetic Communications, 2004, vol. 34, # 19, p. 3579 - 3585
[25] Patent: CN104230682, 2016, B, . Location in patent: Paragraph 0045; 0046
  • 2
  • [ 60577-30-2 ]
  • [ 74-88-4 ]
  • [ 75581-11-2 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2016, vol. 26, # 11, p. 2616 - 2621
[2] Angewandte Chemie - International Edition, 2012, vol. 51, # 9, p. 2225 - 2228
  • 3
  • [ 6880-04-2 ]
  • [ 75581-11-2 ]
Reference: [1] Journal of the American Chemical Society, 2017, vol. 139, # 33, p. 11527 - 11536
  • 4
  • [ 578-58-5 ]
  • [ 75581-11-2 ]
  • [ 42298-41-9 ]
Reference: [1] Journal of Organic Chemistry, 1995, vol. 60, # 24, p. 7953 - 7958
[2] Journal of Organic Chemistry, 1995, vol. 60, # 24, p. 7953 - 7958
  • 5
  • [ 533-18-6 ]
  • [ 75581-11-2 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 1117,1119
  • 6
  • [ 855354-81-3 ]
  • [ 75581-11-2 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 1117,1119
  • 7
  • [ 60577-30-2 ]
  • [ 77-78-1 ]
  • [ 75581-11-2 ]
Reference: [1] Journal of Organic Chemistry, 1951, vol. 16, p. 1117,1119
  • 8
  • [ 110-86-1 ]
  • [ 578-58-5 ]
  • [ 7553-56-2 ]
  • [ 7697-37-2 ]
  • [ 75581-11-2 ]
Reference: [1] Journal of the American Chemical Society, 1930, vol. 52, p. 1570
  • 9
  • [ 696-62-8 ]
  • [ 369-57-3 ]
  • [ 613-37-6 ]
  • [ 28896-47-1 ]
  • [ 2974-94-9 ]
  • [ 87441-18-7 ]
  • [ 75581-11-2 ]
  • [ 87441-17-6 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1983, p. 803 - 808
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 75581-11-2 ]

Aryls

Chemical Structure| 17938-70-4

[ 17938-70-4 ]

1-Iodo-4-methoxy-2,3-dimethylbenzene

Similarity: 0.93

Chemical Structure| 60577-30-2

[ 60577-30-2 ]

4-Iodo-2-methylphenol

Similarity: 0.88

Chemical Structure| 10570-67-9

[ 10570-67-9 ]

4-Iodo-2,6-dimethylphenol

Similarity: 0.84

Chemical Structure| 133921-27-4

[ 133921-27-4 ]

4-Iodo-3-methylphenol

Similarity: 0.81

Chemical Structure| 766-85-8

[ 766-85-8 ]

3-iodoanisole

Similarity: 0.77

Ethers

Chemical Structure| 17938-70-4

[ 17938-70-4 ]

1-Iodo-4-methoxy-2,3-dimethylbenzene

Similarity: 0.93

Chemical Structure| 766-85-8

[ 766-85-8 ]

3-iodoanisole

Similarity: 0.77

Chemical Structure| 2944-49-2

[ 2944-49-2 ]

1-Methoxy-2,3-dimethylbenzene

Similarity: 0.76

Chemical Structure| 1155371-47-3

[ 1155371-47-3 ]

1-Iodo-5-isopropyl-2,4-dimethoxybenzene

Similarity: 0.75

Chemical Structure| 10493-37-5

[ 10493-37-5 ]

3-(2-Methoxyphenyl)propan-1-ol

Similarity: 0.75