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[ CAS No. 21535-97-7 ] {[proInfo.proName]}

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Type HazMat fee for 500 gram (Estimated)
Excepted Quantity USD 0.00
Limited Quantity USD 15-60
Inaccessible (Haz class 6.1), Domestic USD 80+
Inaccessible (Haz class 6.1), International USD 150+
Accessible (Haz class 3, 4, 5 or 8), Domestic USD 100+
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3d Animation Molecule Structure of 21535-97-7
Chemical Structure| 21535-97-7
Chemical Structure| 21535-97-7
Structure of 21535-97-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 21535-97-7 ]

CAS No. :21535-97-7 MDL No. :MFCD00205641
Formula : C9H8O Boiling Point : -
Linear Structure Formula :- InChI Key :ZRXHLJNBNWVNIM-UHFFFAOYSA-N
M.W : 132.16 Pubchem ID :88939
Synonyms :

Calculated chemistry of [ 21535-97-7 ]

Physicochemical Properties

Num. heavy atoms : 10
Num. arom. heavy atoms : 9
Fraction Csp3 : 0.11
Num. rotatable bonds : 0
Num. H-bond acceptors : 1.0
Num. H-bond donors : 0.0
Molar Refractivity : 41.18
TPSA : 13.14 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) : -5.2 cm/s

Lipophilicity

Log Po/w (iLOGP) : 2.11
Log Po/w (XLOGP3) : 2.69
Log Po/w (WLOGP) : 2.74
Log Po/w (MLOGP) : 1.89
Log Po/w (SILICOS-IT) : 2.92
Consensus Log Po/w : 2.47

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -3.02
Solubility : 0.126 mg/ml ; 0.000955 mol/l
Class : Soluble
Log S (Ali) : -2.62
Solubility : 0.318 mg/ml ; 0.00241 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.64
Solubility : 0.0304 mg/ml ; 0.00023 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.2

Safety of [ 21535-97-7 ]

Signal Word:Danger Class:8
Precautionary Statements:P280-P305+P351+P338 UN#:1760
Hazard Statements:H302-H318 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 21535-97-7 ]

* 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 [ 21535-97-7 ]
  • Downstream synthetic route of [ 21535-97-7 ]

[ 21535-97-7 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 21535-97-7 ]
  • [ 27404-31-5 ]
  • [ 24673-56-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 31, p. 9021 - 9024[2] Angew. Chem., 2015, vol. 127, p. 9149 - 9152,4
  • 2
  • [ 4687-25-6 ]
  • [ 21535-97-7 ]
  • [ 27404-31-5 ]
  • [ 24673-56-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 31, p. 9021 - 9024[2] Angew. Chem., 2015, vol. 127, p. 9149 - 9152,4
  • 3
  • [ 4687-23-4 ]
  • [ 21535-97-7 ]
  • [ 27404-31-5 ]
  • [ 24673-56-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 31, p. 9021 - 9024[2] Angew. Chem., 2015, vol. 127, p. 9149 - 9152,4
  • 4
  • [ 67713-99-9 ]
  • [ 21535-97-7 ]
  • [ 27404-31-5 ]
  • [ 24673-56-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 31, p. 9021 - 9024[2] Angew. Chem., 2015, vol. 127, p. 9149 - 9152,4
  • 5
  • [ 1023290-69-8 ]
  • [ 21535-97-7 ]
  • [ 27404-31-5 ]
  • [ 24673-56-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 31, p. 9021 - 9024[2] Angew. Chem., 2015, vol. 127, p. 9149 - 9152,4
  • 6
  • [ 441055-15-8 ]
  • [ 21535-97-7 ]
  • [ 27404-31-5 ]
  • [ 24673-56-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2015, vol. 54, # 31, p. 9021 - 9024[2] Angew. Chem., 2015, vol. 127, p. 9149 - 9152,4
  • 7
  • [ 21535-97-7 ]
  • [ 4687-25-6 ]
YieldReaction ConditionsOperation in experiment
74% With selenium(IV) oxide In 1,4-dioxane for 24 h; Reflux 3 -methyl benzofuran (200 mg, 0.19 ml, 1.5 mmol) and Se02 (200 mg, 1.8 mmol, 1.2 eq.) weresuspended in 1,4-dioxane (3 ml) and heated to reflux for 24 hours. The reaction mixture was allowed to cool, then diluted with EtOAc/hexane (2:1 v/v, 10 ml) and filtered through a short plug of silica to remove selenium residues. The silica plug was washed with EtOAc (2 x 3 ml) and the combined organic filtrate was evaporated to dryness and purified by silica gel column chromatography (hexane/EtOAc 96:4) to afford a yellow oil (162 mg, 1.1 mmol, 74 percent yield) . XH NMR (300 MHz, CDC13) δ 10.18 (s, 1H) , 8.26 (s, 1H) , 8.19 (m, 1H) , 7.54 (m, 1H) , 7.41 (m, 2H) ; ESI m/z = 147.0 (MH)+, calc . for C9H702 = 147.04.
Reference: [1] Organic and Biomolecular Chemistry, 2008, vol. 6, # 2, p. 296 - 307
[2] Heterocycles, 2001, vol. 55, # 3, p. 569 - 577
[3] Tetrahedron Asymmetry, 2008, vol. 19, # 4, p. 500 - 511
[4] Patent: WO2012/110833, 2012, A2, . Location in patent: Page/Page column 123
[5] Angewandte Chemie - International Edition, 2015, vol. 54, # 31, p. 9021 - 9024[6] Angew. Chem., 2015, vol. 127, p. 9149 - 9152,4
[7] Chemistry - A European Journal, 2006, vol. 12, # 10, p. 2739 - 2744
[8] Patent: WO2009/85256, 2009, A1, . Location in patent: Page/Page column 39-40; 50
[9] Journal of Medicinal Chemistry, 2008, vol. 51, # 19, p. 6095 - 6109
[10] Molecules, 2011, vol. 16, # 7, p. 5527 - 5537
[11] Journal of the American Chemical Society, 2016, vol. 138, # 1, p. 458 - 458
  • 8
  • [ 21535-97-7 ]
  • [ 4687-23-4 ]
  • [ 4687-25-6 ]
Reference: [1] Bioorganic and Medicinal Chemistry, 2007, vol. 15, # 17, p. 5981 - 5996
[2] Journal of Medicinal Chemistry, 2018, vol. 61, # 14, p. 6261 - 6276
  • 9
  • [ 21535-97-7 ]
  • [ 67713-99-9 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 10, p. 2739 - 2744
[2] Angewandte Chemie - International Edition, 2015, vol. 54, # 31, p. 9021 - 9024[3] Angew. Chem., 2015, vol. 127, p. 9149 - 9152,4
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