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[ CAS No. 586-39-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 586-39-0
Chemical Structure| 586-39-0
Chemical Structure| 586-39-0
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Product Details of [ 586-39-0 ]

CAS No. :586-39-0 MDL No. :MFCD00007276
Formula : C8H7NO2 Boiling Point : -
Linear Structure Formula :- InChI Key :SYZVQXIUVGKCBJ-UHFFFAOYSA-N
M.W : 149.15 Pubchem ID :68514
Synonyms :

Calculated chemistry of [ 586-39-0 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 45.36
TPSA : 45.82 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) : -5.55 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.68
Log Po/w (XLOGP3) : 2.34
Log Po/w (WLOGP) : 2.13
Log Po/w (MLOGP) : 2.25
Log Po/w (SILICOS-IT) : 0.43
Consensus Log Po/w : 1.77

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.51
Solubility : 0.46 mg/ml ; 0.00309 mol/l
Class : Soluble
Log S (Ali) : -2.94
Solubility : 0.171 mg/ml ; 0.00114 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.21
Solubility : 0.93 mg/ml ; 0.00624 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.86

Safety of [ 586-39-0 ]

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 [ 586-39-0 ]

* 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 [ 586-39-0 ]
  • Downstream synthetic route of [ 586-39-0 ]

[ 586-39-0 ] Synthesis Path-Upstream   1~17

  • 1
  • [ 586-39-0 ]
  • [ 53534-16-0 ]
  • [ 55338-04-0 ]
  • [ 2227-64-7 ]
Reference: [1] Tetrahedron Letters, 2009, vol. 50, # 21, p. 2529 - 2532
  • 2
  • [ 586-39-0 ]
  • [ 2227-64-7 ]
Reference: [1] Organic and Biomolecular Chemistry, 2017, vol. 15, # 46, p. 9889 - 9894
  • 3
  • [ 586-39-0 ]
  • [ 121-89-1 ]
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[5] Journal of the American Chemical Society, 2017, vol. 139, # 36, p. 12495 - 12503
[6] European Journal of Inorganic Chemistry, 2017, vol. 2017, # 47, p. 5604 - 5608
  • 4
  • [ 586-39-0 ]
  • [ 5400-78-2 ]
  • [ 121-89-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 5, p. 1222 - 1226[2] Angew. Chem., 2018, vol. 130, # 5, p. 1236 - 1240,5
  • 5
  • [ 586-39-0 ]
  • [ 99-61-6 ]
  • [ 121-89-1 ]
Reference: [1] ChemCatChem, 2015, vol. 7, # 15, p. 2318 - 2322
  • 6
  • [ 586-39-0 ]
  • [ 66146-33-6 ]
  • [ 121-89-1 ]
Reference: [1] Chemistry - A European Journal, 2006, vol. 12, # 3, p. 949 - 955
  • 7
  • [ 586-39-0 ]
  • [ 5400-78-2 ]
Reference: [1] Journal of Organic Chemistry, 1984, vol. 49, # 9, p. 1589 - 1594
  • 8
  • [ 586-39-0 ]
  • [ 5400-78-2 ]
  • [ 121-89-1 ]
Reference: [1] Angewandte Chemie - International Edition, 2018, vol. 57, # 5, p. 1222 - 1226[2] Angew. Chem., 2018, vol. 130, # 5, p. 1236 - 1240,5
  • 9
  • [ 586-39-0 ]
  • [ 7369-50-8 ]
  • [ 587-02-0 ]
YieldReaction ConditionsOperation in experiment
75% With hydrogen In ethanol at 20℃; for 3 h; General procedure: In a typical reaction, 0.015 g of catalyst and 2 mmol of the reactant were taken in 10 mL of ethanol under hydrogen atmosphere. The reaction was monitored by thin-layer chromatography (TLC). After complete disappearance of the starting material, the catalyst was separated by simple filtration and the solvent was removed under reduced pressure to obtain the pure product.
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 4, p. 663 - 669
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[8] Journal of Catalysis, 2018, vol. 364, p. 297 - 307
  • 10
  • [ 586-39-0 ]
  • [ 7369-50-8 ]
Reference: [1] Advanced Synthesis and Catalysis, 2012, vol. 354, # 14-15, p. 2689 - 2694
[2] Angewandte Chemie - International Edition, 2013, vol. 52, # 39, p. 10241 - 10244[3] Angew. Chem., 2013, p. 10431 - 10434
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[5] Chemistry - A European Journal, 2016, vol. 22, # 5, p. 1577 - 1581
[6] Tetrahedron Letters, 1987, vol. 28, # 12, p. 1321 - 1322
[7] Journal of Organic Chemistry, 2000, vol. 65, # 26, p. 8933 - 8939
[8] Journal of Organic Chemistry, 2009, vol. 74, # 8, p. 3186 - 3188
[9] Advanced Synthesis and Catalysis, 2009, vol. 351, # 14-15, p. 2271 - 2276
[10] Journal of Catalysis, 2011, vol. 284, # 2, p. 176 - 183
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[16] Journal of Catalysis, 2018, vol. 364, p. 297 - 307
[17] Journal of the American Chemical Society, 2018, vol. 140, # 48, p. 16460 - 16463
  • 11
  • [ 586-39-0 ]
  • [ 7369-50-8 ]
  • [ 15411-43-5 ]
Reference: [1] Catalysis Today, 2013, vol. 213, p. 93 - 100
[2] Green Chemistry, 2016, vol. 18, # 5, p. 1332 - 1338
  • 12
  • [ 586-39-0 ]
  • [ 241147-96-6 ]
  • [ 98-54-4 ]
  • [ 7369-50-8 ]
Reference: [1] European Journal of Organic Chemistry, 2015, vol. 2015, # 33, p. 7253 - 7257
  • 13
  • [ 586-39-0 ]
  • [ 7369-50-8 ]
  • [ 15411-43-5 ]
  • [ 587-02-0 ]
Reference: [1] Journal of the American Chemical Society, 2008, vol. 130, # 27, p. 8748 - 8753
[2] Journal of the American Chemical Society, 2008, vol. 130, # 27, p. 8748 - 8753
[3] Advanced Synthesis and Catalysis, 2011, vol. 353, # 8, p. 1260 - 1264
[4] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[5] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[6] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[7] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[8] Journal of Molecular Catalysis A: Chemical, 2014, vol. 393, p. 257 - 262
[9] Catalysis Communications, 2015, vol. 61, p. 11 - 15
[10] Green Chemistry, 2016, vol. 18, # 5, p. 1332 - 1338
[11] Chemical Communications, 2017, vol. 53, # 12, p. 1969 - 1972
[12] Chemical Communications, 2017, vol. 53, # 23, p. 3377 - 3380
[13] Chemical Communications, 2017, vol. 53, # 23, p. 3377 - 3380
[14] Journal of the American Chemical Society, 2018, vol. 140, # 11, p. 3940 - 3951
  • 14
  • [ 586-39-0 ]
  • [ 274-07-7 ]
  • [ 885315-86-6 ]
  • [ 7369-50-8 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 14, p. 2419 - 2422
  • 15
  • [ 586-39-0 ]
  • [ 274-07-7 ]
  • [ 7369-50-8 ]
Reference: [1] Tetrahedron Letters, 2006, vol. 47, # 14, p. 2419 - 2422
  • 16
  • [ 586-39-0 ]
  • [ 52022-77-2 ]
Reference: [1] Journal of Organic Chemistry, 1989, vol. 54, # 6, p. 1354 - 1359
[2] Journal of Organic Chemistry, 1989, vol. 54, # 6, p. 1354 - 1359
[3] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1982, p. 1025 - 1028
[4] Journal of the American Chemical Society, 1982, vol. 104, # 9, p. 2509 - 2515
  • 17
  • [ 67-56-1 ]
  • [ 586-39-0 ]
  • [ 52022-77-2 ]
  • [ 110435-89-7 ]
Reference: [1] Canadian Journal of Chemistry, 1988, vol. 66, p. 2412 - 2421
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