Home Cart 0 Sign in  
X

[ CAS No. 31599-60-7 ] {[proInfo.proName]}

,{[proInfo.pro_purity]}
Cat. No.: {[proInfo.prAm]}
3d Animation Molecule Structure of 31599-60-7
Chemical Structure| 31599-60-7
Chemical Structure| 31599-60-7
Structure of 31599-60-7 * Storage: {[proInfo.prStorage]}
Cart0 Add to My Favorites Add to My Favorites Bulk Inquiry Inquiry Add To Cart

Quality Control of [ 31599-60-7 ]

Related Doc. of [ 31599-60-7 ]

Alternatived Products of [ 31599-60-7 ]

Product Details of [ 31599-60-7 ]

CAS No. :31599-60-7 MDL No. :MFCD00041437
Formula : C8H9I Boiling Point : -
Linear Structure Formula :- InChI Key :DANMWBNOPFBJSZ-UHFFFAOYSA-N
M.W : 232.06 Pubchem ID :141645
Synonyms :

Calculated chemistry of [ 31599-60-7 ]

Physicochemical Properties

Num. heavy atoms : 9
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.25
Num. rotatable bonds : 0
Num. H-bond acceptors : 0.0
Num. H-bond donors : 0.0
Molar Refractivity : 49.09
TPSA : 0.0 Ų

Pharmacokinetics

GI absorption : Low
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) : -4.91 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.36
Log Po/w (XLOGP3) : 3.95
Log Po/w (WLOGP) : 2.91
Log Po/w (MLOGP) : 3.83
Log Po/w (SILICOS-IT) : 3.74
Consensus Log Po/w : 3.36

Druglikeness

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

Water Solubility

Log S (ESOL) : -4.26
Solubility : 0.0127 mg/ml ; 0.0000549 mol/l
Class : Moderately soluble
Log S (Ali) : -3.65
Solubility : 0.0519 mg/ml ; 0.000224 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.13
Solubility : 0.0172 mg/ml ; 0.0000743 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 2.0
Synthetic accessibility : 1.66

Safety of [ 31599-60-7 ]

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 [ 31599-60-7 ]

* 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 [ 31599-60-7 ]
  • Downstream synthetic route of [ 31599-60-7 ]

[ 31599-60-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 95-47-6 ]
  • [ 31599-61-8 ]
  • [ 31599-60-7 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 29, p. 3769 - 3772
[2] Bulletin of the Chemical Society of Japan, 1981, vol. 54, # 9, p. 2847 - 2848
[3] Tetrahedron Letters, 1997, vol. 38, # 35, p. 6225 - 6228
[4] Tetrahedron Letters, 2000, vol. 41, # 49, p. 9383 - 9386
[5] Bulletin of the Chemical Society of Japan, 2002, vol. 75, # 2, p. 339 - 345
[6] Synthesis, 2008, # 1, p. 110 - 114
[7] Synthesis (Germany), 2013, vol. 45, # 12, p. 1635 - 1640
[8] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1130 - 1136
  • 2
  • [ 87-59-2 ]
  • [ 31599-60-7 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 21, p. 5819 - 5824
[2] Journal of Organic Chemistry, 1941, vol. 6, p. 427,431
[3] Monatshefte fuer Chemie, 1934, vol. 64, p. 361,364, 365[4] Monatshefte fuer Chemie, 1935, vol. 65, p. 6,14
[5] Journal fuer Praktische Chemie (Leipzig), 1900, vol. <2> 61, p. 322
[6] Indian Journal of Chemistry, 1972, vol. 10, p. 795 - 798
[7] Organic Letters, 2007, vol. 9, # 10, p. 1899 - 1902
[8] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 2, p. 650 - 662
  • 3
  • [ 95-47-6 ]
  • [ 31599-61-8 ]
  • [ 31599-60-7 ]
Reference: [1] Tetrahedron Letters, 1989, vol. 30, # 29, p. 3769 - 3772
[2] Bulletin of the Chemical Society of Japan, 1981, vol. 54, # 9, p. 2847 - 2848
[3] Tetrahedron Letters, 1997, vol. 38, # 35, p. 6225 - 6228
[4] Tetrahedron Letters, 2000, vol. 41, # 49, p. 9383 - 9386
[5] Bulletin of the Chemical Society of Japan, 2002, vol. 75, # 2, p. 339 - 345
[6] Synthesis, 2008, # 1, p. 110 - 114
[7] Synthesis (Germany), 2013, vol. 45, # 12, p. 1635 - 1640
[8] Organic Process Research and Development, 2008, vol. 12, # 6, p. 1130 - 1136
  • 4
  • [ 762-72-1 ]
  • [ 31599-60-7 ]
Reference: [1] Chemistry - A European Journal, 2012, vol. 18, # 39, p. 12232 - 12236
  • 5
  • [ 83-41-0 ]
  • [ 31599-60-7 ]
Reference: [1] Journal of Organic Chemistry, 1941, vol. 6, p. 427,431
  • 6
  • [ 626-35-7 ]
  • [ 31599-60-7 ]
  • [ 5724-56-1 ]
Reference: [1] Organic Letters, 2016, vol. 18, # 23, p. 6108 - 6111
  • 7
  • [ 31599-60-7 ]
  • [ 68-12-2 ]
  • [ 5779-93-1 ]
YieldReaction ConditionsOperation in experiment
93%
Stage #1: With magnesium In tetrahydrofuran for 1 h; Inert atmosphere; Reflux
Stage #2: at 20 - 30℃; for 5 h;
Under nitrogen protection, 24 g of magnesium turnings (1 mol) and 160 ml of tetrahydrofuran were added to a reaction flask and stirred at room temperature18.5 g was added dropwise2,3-dimethyliodobenzene (0.1 mol) and100 ml of tetrahydrofuran,Triggering reaction,Then, 166.5 g of 2,3-dimethyliodobenzene (0.9 mol) was added dropwise1000 ml of tetrahydrofuran mixture, drop finished, reflux reaction 1hour. The resulting Grignard reagent was cooled in an ice bath, and 73 g of N, N-dimethylformamide (1.0 mol) and 300 ml of tetrahydrofuranFuran mixture to control the reaction temperature is not higher than 30 degrees, dropping is completed at room temperature for 5 hours. After completion of the reaction1000 ml of saturated ammonium chloride solution for 1 hour hydrolysis, and then separated from the organic phase, the aqueous phase extracted with ethyl acetate aThe organic phase was washed with 500 mL of saturated brine and allowed to stand for separation. The organic phase was stirred and dried with 50 g of anhydrous sodium sulfate1 hour, filtered and the filtrate was concentrated to dryness under reduced pressure to give 2,3-dimethylbenzaldehyde in a yield of 93percent and a purity of 95percent
Reference: [1] Patent: CN105503551, 2016, A, . Location in patent: Paragraph 0020; 00021
  • 8
  • [ 31599-60-7 ]
  • [ 6937-34-4 ]
Reference: [1] Journal of Organic Chemistry, 1987, vol. 52, # 1, p. 129 - 134
[2] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 21, p. 5819 - 5824
[3] Bioorganic and Medicinal Chemistry, 2010, vol. 18, # 2, p. 650 - 662
  • 9
  • [ 31599-60-7 ]
  • [ 941306-77-0 ]
  • [ 127168-82-5 ]
Reference: [1] Patent: WO2016/129983, 2016, A1, . Location in patent: Page/Page column 30
Same Skeleton Products
Historical Records

Related Functional Groups of
[ 31599-60-7 ]

Aryls

Chemical Structure| 41381-34-4

[ 41381-34-4 ]

5-Iodo-1,2,3-trimethylbenzene

Similarity: 0.96

Chemical Structure| 31599-61-8

[ 31599-61-8 ]

4-Iodo-1,2-dimethylbenzene

Similarity: 0.96

Chemical Structure| 612-55-5

[ 612-55-5 ]

2-Iodonaphthalene

Similarity: 0.93

Chemical Structure| 25309-64-2

[ 25309-64-2 ]

1-Ethyl-4-iodobenzene

Similarity: 0.89

Chemical Structure| 608-28-6

[ 608-28-6 ]

2-Iodo-1,3-dimethylbenzene

Similarity: 0.87