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[ CAS No. 62803-47-8 ] {[proInfo.proName]}

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Chemical Structure| 62803-47-8
Chemical Structure| 62803-47-8
Structure of 62803-47-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 62803-47-8 ]

CAS No. :62803-47-8 MDL No. :MFCD00513530
Formula : C9H8O2 Boiling Point : -
Linear Structure Formula :- InChI Key :MOANRQDXNNXOLW-UHFFFAOYSA-N
M.W : 148.16 Pubchem ID :7020659
Synonyms :

Calculated chemistry of [ 62803-47-8 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 1.0
Molar Refractivity : 41.51
TPSA : 37.3 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.27 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.32
Log Po/w (XLOGP3) : 1.31
Log Po/w (WLOGP) : 1.52
Log Po/w (MLOGP) : 1.05
Log Po/w (SILICOS-IT) : 2.28
Consensus Log Po/w : 1.5

Druglikeness

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

Water Solubility

Log S (ESOL) : -1.99
Solubility : 1.52 mg/ml ; 0.0103 mol/l
Class : Very soluble
Log S (Ali) : -1.69
Solubility : 3.0 mg/ml ; 0.0202 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -2.52
Solubility : 0.447 mg/ml ; 0.00302 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.42

Safety of [ 62803-47-8 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H317-H319 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 62803-47-8 ]

* 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 [ 62803-47-8 ]
  • Downstream synthetic route of [ 62803-47-8 ]

[ 62803-47-8 ] Synthesis Path-Upstream   1~21

  • 1
  • [ 62803-47-8 ]
  • [ 74-88-4 ]
  • [ 13623-25-1 ]
Reference: [1] Journal of Organic Chemistry, 2018, vol. 83, # 1, p. 452 - 458
[2] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 14, p. 2436 - 2441
  • 2
  • [ 83-33-0 ]
  • [ 40731-98-4 ]
  • [ 62803-47-8 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 30, p. 3095 - 3098
[2] Tetrahedron Letters, 1983, vol. 24, # 30, p. 3095 - 3098
  • 3
  • [ 13623-25-1 ]
  • [ 62803-47-8 ]
YieldReaction ConditionsOperation in experiment
66%
Stage #1: With aluminum (III) chloride In toluene at 20℃; for 1 h; Reflux
Stage #2: With water In toluene
To a stirred suspension of aluminum chloride (5.3 g, 39.7 mmol) in toluene (75 mL) was slowly added 6-methoxy-l-indanone (2.5 g, 15.4 mmol) at room temperature under a nitrogen atmosphere. The residual 6-methoxy-l-indanone which remained in the powder addition funnel was rinsed into the reaction mixture with toluene (25 mL). The reaction mixture was heated at reflux for 1 h. The reaction mixture was allowed to cool at room temperature and slowly poured into ice-water. The mixture was transferred to a separatory funnel with the aid of ethyl acetate. The layers were separated and the organic phase was washed with water (2 times) followed by saturated sodium chloride, dried over magnesium sulfate, filtered, and the filtrate was concentrated to give 1.5 g (66percent) of 6-hydroxy-2,3-dihydro-lH-inden-l-one as a pale tan solid. 1H NMR (400 MHz, DMSO-J6): δ 9.72 (s, IH), 7.36 (d, J = 8 Hz, IH), 7.07 (dd, J = 8, 3 Hz, IH), 6.90 (d, J = 3 Hz, IH), 2.94 (m, 2H), 2.58 (m, 2H). ES-LCMS m/z 149 (M + H)+.
Reference: [1] Organic Preparations and Procedures International, 2009, vol. 41, # 4, p. 309 - 314
[2] Journal of Medicinal Chemistry, 1998, vol. 41, # 7, p. 1068 - 1083
[3] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 20, p. 5665 - 5670
[4] Bioorganic and Medicinal Chemistry Letters, 2007, vol. 17, # 6, p. 1675 - 1678
[5] Chemical Communications, 2011, vol. 47, # 22, p. 6290 - 6292
[6] Organic and Biomolecular Chemistry, 2017, vol. 15, # 35, p. 7374 - 7379
[7] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 4, p. 687 - 695
[8] Tetrahedron Letters, 1997, vol. 38, # 50, p. 8749 - 8752
[9] Patent: WO2009/5998, 2009, A1, . Location in patent: Page/Page column 266
[10] European Journal of Organic Chemistry, 2003, # 9, p. 1681 - 1686
[11] Patent: US6166006, 2000, A,
[12] Molecular Crystals and Liquid Crystals, 2011, vol. 545, p. 149 - 155
[13] European Journal of Medicinal Chemistry, 2018, vol. 148, p. 487 - 497
[14] Patent: US2820817, 1954, ,
  • 4
  • [ 1313762-42-3 ]
  • [ 62803-47-8 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 23, p. 6635 - 6637
  • 5
  • [ 1929-29-9 ]
  • [ 62803-47-8 ]
Reference: [1] Journal of the Chemical Society, Perkin Transactions 1: Organic and Bio-Organic Chemistry (1972-1999), 1984, # 4, p. 687 - 695
[2] Chemical Communications, 2011, vol. 47, # 22, p. 6290 - 6292
[3] Molecular Crystals and Liquid Crystals, 2011, vol. 545, p. 149 - 155
[4] Organic and Biomolecular Chemistry, 2017, vol. 15, # 35, p. 7374 - 7379
  • 6
  • [ 5597-50-2 ]
  • [ 62803-47-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 27, p. 7751 - 7755[2] Angew. Chem., 2016, vol. 128, p. 7882 - 7886,5
  • 7
  • [ 24623-24-3 ]
  • [ 62803-47-8 ]
Reference: [1] Farmaco, Edizione Scientifica, 1983, vol. 38, # 3, p. 167 - 172
[2] Journal of the Chemical Society, 1923, vol. 123, p. 1482,1508
[3] Journal of the Chemical Society, 1923, vol. 123, p. 1482,1508
  • 8
  • [ 881181-71-1 ]
  • [ 62803-47-8 ]
Reference: [1] Organic Process Research and Development, 2007, vol. 11, # 3, p. 598 - 604
  • 9
  • [ 123-11-5 ]
  • [ 62803-47-8 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 22, p. 6290 - 6292
[2] Molecular Crystals and Liquid Crystals, 2011, vol. 545, p. 149 - 155
[3] Organic and Biomolecular Chemistry, 2017, vol. 15, # 35, p. 7374 - 7379
  • 10
  • [ 83-33-0 ]
  • [ 40731-98-4 ]
  • [ 62803-47-8 ]
Reference: [1] Tetrahedron Letters, 1983, vol. 24, # 30, p. 3095 - 3098
[2] Tetrahedron Letters, 1983, vol. 24, # 30, p. 3095 - 3098
  • 11
  • [ 2973-80-0 ]
  • [ 62803-47-8 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 23, p. 6635 - 6637
  • 12
  • [ 943-89-5 ]
  • [ 62803-47-8 ]
Reference: [1] Chemical Communications, 2011, vol. 47, # 22, p. 6290 - 6292
  • 13
  • [ 15893-42-2 ]
  • [ 62803-47-8 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2011, vol. 545, p. 149 - 155
  • 14
  • [ 830-09-1 ]
  • [ 62803-47-8 ]
Reference: [1] Molecular Crystals and Liquid Crystals, 2011, vol. 545, p. 149 - 155
  • 15
  • [ 2979-06-8 ]
  • [ 62803-47-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 27, p. 7751 - 7755[2] Angew. Chem., 2016, vol. 128, p. 7882 - 7886,5
  • 16
  • [ 23795-02-0 ]
  • [ 62803-47-8 ]
Reference: [1] Angewandte Chemie - International Edition, 2016, vol. 55, # 27, p. 7751 - 7755[2] Angew. Chem., 2016, vol. 128, p. 7882 - 7886,5
  • 17
  • [ 861325-72-6 ]
  • [ 62803-47-8 ]
Reference: [1] Journal of the Chemical Society, 1923, vol. 123, p. 1482,1508
  • 18
  • [ 645-45-4 ]
  • [ 62803-47-8 ]
Reference: [1] Journal of the Chemical Society, 1923, vol. 123, p. 1482,1508
  • 19
  • [ 69975-65-1 ]
  • [ 62803-47-8 ]
Reference: [1] Journal of the Chemical Society, 1923, vol. 123, p. 1482,1508
[2] Farmaco, Edizione Scientifica, 1983, vol. 38, # 3, p. 167 - 172
  • 20
  • [ 54125-02-9 ]
  • [ 77970-18-4 ]
  • [ 3470-49-3 ]
  • [ 62803-47-8 ]
Reference: [1] Tetrahedron Letters, 1981, vol. 22, p. 603 - 606
  • 21
  • [ 62803-47-8 ]
  • [ 196597-78-1 ]
Reference: [1] Patent: WO2011/44990, 2011, A1,
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