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[ CAS No. 1076-38-6 ] {[proInfo.proName]}

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Chemical Structure| 1076-38-6
Chemical Structure| 1076-38-6
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Product Details of [ 1076-38-6 ]

CAS No. :1076-38-6 MDL No. :MFCD00006856
Formula : C9H6O3 Boiling Point : -
Linear Structure Formula :- InChI Key :VXIXUWQIVKSKSA-UHFFFAOYSA-N
M.W : 162.14 Pubchem ID :54682930
Synonyms :
Benzotetronic Acid;NSC 11889;4-Coumarinol

Calculated chemistry of [ 1076-38-6 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 44.51
TPSA : 50.44 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) : -6.39 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.36
Log Po/w (XLOGP3) : 1.27
Log Po/w (WLOGP) : 1.5
Log Po/w (MLOGP) : 1.04
Log Po/w (SILICOS-IT) : 1.97
Consensus Log Po/w : 1.43

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.26
Solubility : 0.887 mg/ml ; 0.00547 mol/l
Class : Soluble
Log S (Ali) : -1.93
Solubility : 1.91 mg/ml ; 0.0118 mol/l
Class : Very soluble
Log S (SILICOS-IT) : -3.03
Solubility : 0.153 mg/ml ; 0.000942 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.63

Safety of [ 1076-38-6 ]

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 [ 1076-38-6 ]

* 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 [ 1076-38-6 ]
  • Downstream synthetic route of [ 1076-38-6 ]

[ 1076-38-6 ] Synthesis Path-Upstream   1~55

  • 1
  • [ 118-93-4 ]
  • [ 105-58-8 ]
  • [ 1076-38-6 ]
YieldReaction ConditionsOperation in experiment
50% With sodium hydroxide In benzene STR39 Method C--Option 1 (Method "C-1")
To a stirred mixture of sodium hydride (3.0 equiv., washed free of mineral oil) and diethyl carbonate (10.0 equiv.) in anhydrous benzene was added a solution of compound (3) (1.0 equiv.) in anhydrous benzene, dropwise at room temperature.
The reaction mixture was then refluxed under nitrogen atmosphere overnight, cooled to room temperature, then stirred vigorously with 1N NaOH for 3 hours.
The separated aqueous layer was acidified with 6N HCl, and the precipitated solid was then extracted with ethyl acetate.
The combined organic extracts were washed with water to pH 5-6 for aqueous phase, dried over Na2 SO4 and concentrated to give 4-hydroxycoumarin (4) as an off-white solid (50-87percent).
Reference: [1] Synthetic Communications, 2001, vol. 31, # 8, p. 1195 - 1200
[2] Journal of the American Chemical Society, 2010, vol. 132, # 1, p. 185 - 194
[3] New Journal of Chemistry, 2018, vol. 42, # 16, p. 13985 - 13997
[4] Organic Letters, 2017, vol. 19, # 4, p. 934 - 937
[5] Patent: US5959109, 1999, A,
[6] European Journal of Medicinal Chemistry, 2013, vol. 65, p. 389 - 402
[7] Advanced Synthesis and Catalysis, 2013, vol. 355, # 13, p. 2550 - 2557
[8] Physical Chemistry Chemical Physics, 2013, vol. 15, # 38, p. 15981 - 15994
[9] Organic and Biomolecular Chemistry, 2014, vol. 12, # 22, p. 3721 - 3734
[10] Organic Letters, 2014, vol. 16, # 19, p. 5188 - 5191
[11] Tetrahedron, 2014, vol. 70, # 39, p. 6995 - 7005
[12] Journal of Heterocyclic Chemistry, 2015, vol. 52, # 4, p. 1014 - 1018
[13] European Journal of Medicinal Chemistry, 2016, vol. 116, p. 76 - 83
[14] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 10 - 16
[15] Indian Journal of Chemistry - Section B Organic and Medicinal Chemistry, 2016, vol. 55B, # 6, p. 724 - 733
[16] European Journal of Medicinal Chemistry, 2017, vol. 127, p. 828 - 839
[17] Bioorganic and Medicinal Chemistry, 2017, vol. 25, # 5, p. 1652 - 1665
[18] Tetrahedron, 2018, vol. 74, # 9, p. 970 - 974
[19] Chinese Chemical Letters, 2016, vol. 27, # 2, p. 287 - 294
[20] New Journal of Chemistry, 2018, vol. 42, # 14, p. 11276 - 11279
[21] Tetrahedron, 1989, vol. 45, p. 6867 - 6874
  • 2
  • [ 35756-54-8 ]
  • [ 1076-38-6 ]
YieldReaction ConditionsOperation in experiment
63% With Eaton’s reagent In water for 2 h; Reflux A mixture of malonic acid monophenyl ester (10) (1 mmol) and Eaton’s reagent (4 ml) was refluxed at 70°C for 2 h. Ice-cold waterwas then added to this mixture with continuous stirring. The precipitateswere filtered with suction, washed with water, dried and recrystallized from ethanol to afford 4-hydroxy coumarin (11).Yield and mp: 63percent, 217–18 C.42
Reference: [1] Asian Journal of Chemistry, 2014, vol. 26, # 11, p. 3139 - 3143
[2] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 19, p. 4587 - 4599
[3] Synthetic Communications, 2010, vol. 40, # 5, p. 732 - 738
[4] RSC Advances, 2014, vol. 4, # 11, p. 5607 - 5617
  • 3
  • [ 141-82-2 ]
  • [ 108-95-2 ]
  • [ 1076-38-6 ]
YieldReaction ConditionsOperation in experiment
41% at 60 - 65℃; A mixture of phenol (19.8 g, 0.21 mol), anhydrous ZnCl2 (84.8 g, 0.62 mol), POC13 (97 g, 0.63 mol), and malonic acid (22 g, 0.21 mol) was heated at 60-65 °C for 40 h, then the mixture was cooled. After the mixture was decomposed with water, the solid was filtered. The solid was dissolved with 10percent aqueous Na2CO3, then acidified with diluted hydrochloric acid. The crystal was filtered to give the product 2a. 4-Hydroxycoumarin (2a) Yellow solid; yield 41percent, mp 211-213 °C. 1H NMR (300 MHz, DMSO) δ 12.57 (s, 1H, OH), 7.84 (d, J = 7.7 Hz, 1H, coumarin-5-H), 7.67 (dd, J = 11.4, 4.1 Hz, 1H, coumarin-7-H), 7.39-7.29 (m, 2H, coumarin-6, 8-H), 5.62 (s, 1H, coumarin-3-H).
Reference: [1] Chinese Journal of Chemistry, 2012, vol. 30, # 2, p. 316 - 320
[2] Journal of Heterocyclic Chemistry, 2016, vol. 53, # 5, p. 1519 - 1527
[3] European Journal of Medicinal Chemistry, 2016, vol. 108, p. 166 - 176
[4] Phosphorus, Sulfur and Silicon and the Related Elements, 2011, vol. 186, # 8, p. 1733 - 1743
[5] Central European Journal of Chemistry, 2011, vol. 9, # 4, p. 635 - 647
[6] Chemical Biology and Drug Design, 2011, vol. 78, # 4, p. 580 - 586
[7] Journal of Heterocyclic Chemistry, 2012, vol. 49, # 5, p. 1169 - 1178
[8] Medicinal Chemistry Research, 2014, vol. 23, # 5, p. 2564 - 2575
[9] RSC Advances, 2018, vol. 8, # 14, p. 7716 - 7725
  • 4
  • [ 693-03-8 ]
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  • [ 133380-32-2 ]
YieldReaction ConditionsOperation in experiment
70% With 1,3-dimethyl-3,4,5,6-tetrahydro-2(1H)-pyrimidinone; iron(III)-acetylacetonate In tetrahydrofuran at 0℃; for 0.166667 h; Inert atmosphere Test tube in a nitrogen atmosphere under a tetrahydrofuran (2 mL) and the solvent in the acetylacetonate screen third iron {Fe (acac) 3 5.30 mg, 0.015 mmol} existing under 4-sulfamate coumarin (134.64 mg, 0.5 mmol) and DMPU (576 mg, 9eq) and 1,3-dimethyl -3,4,5,6-tetrahydro -2 (1H) - pyrimidyl dinon (576.76 mg, 4.5 mmol) and then mixed at 0 normal- It was added butyl magnesium chloride (116.87 mg, 1.0 mmol) slowly to give. If after 10 minutes the starting material is exhausted, then terminate the reaction with 1N HCl and extracted with diethyl ether, and after removing the solvent was separated by column chromatography to give the title compound, 4-butyl-coumarin (70percent).
Reference: [1] Patent: KR2015/90845, 2015, A, . Location in patent: Paragraph 0079-0080; 0091-0094; 0097-0099
  • 5
  • [ 31005-07-9 ]
  • [ 1076-38-6 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 658
[2] Tetrahedron Letters, 2006, vol. 47, # 32, p. 5807 - 5810
[3] Journal of Heterocyclic Chemistry, 2014, vol. 51, # 2, p. 291 - 302
  • 6
  • [ 201230-82-2 ]
  • [ 118-93-4 ]
  • [ 1076-38-6 ]
Reference: [1] Journal of the Chemical Society, Chemical Communications, 1982, # 21, p. 1283 - 1284
[2] Tetrahedron, 1985, vol. 41, # 21, p. 4813 - 4820
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  • 7
  • [ 66530-08-3 ]
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Reference: [1] Synthetic Communications, 1999, vol. 29, # 20, p. 3587 - 3595
  • 8
  • [ 118-93-4 ]
  • [ 616-38-6 ]
  • [ 1076-38-6 ]
Reference: [1] Synthetic Communications, 2001, vol. 31, # 8, p. 1195 - 1200
  • 9
  • [ 75-44-5 ]
  • [ 118-93-4 ]
  • [ 1076-38-6 ]
Reference: [1] Synthetic Communications, 2001, vol. 31, # 8, p. 1195 - 1200
  • 10
  • [ 211449-34-2 ]
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Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 28, p. 4995 - 4998
  • 11
  • [ 326925-91-1 ]
  • [ 1076-38-6 ]
Reference: [1] Synthetic Communications, 1999, vol. 29, # 20, p. 3587 - 3595
  • 12
  • [ 84634-61-7 ]
  • [ 79-22-1 ]
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Reference: [1] Australian Journal of Chemistry, 2016, vol. 69, # 1, p. 98 - 106
  • 13
  • [ 1821-20-1 ]
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Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1981, vol. 20, # 6, p. 511
  • 14
  • [ 476000-77-8 ]
  • [ 1076-38-6 ]
  • [ 82577-50-2 ]
Reference: [1] Tetrahedron Letters, 2002, vol. 43, # 25, p. 4507 - 4510
  • 15
  • [ 36853-28-8 ]
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Reference: [1] Russian Chemical Bulletin, 2000, vol. 49, # 3, p. 478 - 481
  • 16
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  • [ 6305-40-4 ]
  • [ 3019-04-3 ]
Reference: [1] Synthetic Communications, 2017, vol. 47, # 4, p. 344 - 350
  • 17
  • [ 108-95-2 ]
  • [ 1076-38-6 ]
Reference: [1] European Journal of Medicinal Chemistry, 2013, vol. 65, p. 389 - 402
[2] European Journal of Medicinal Chemistry, 2013, vol. 66, p. 1 - 11
[3] RSC Advances, 2014, vol. 4, # 11, p. 5607 - 5617
[4] Bioorganic and Medicinal Chemistry, 2016, vol. 24, # 19, p. 4587 - 4599
  • 18
  • [ 61424-76-8 ]
  • [ 1076-38-6 ]
  • [ 73262-21-2 ]
  • [ 90701-02-3 ]
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  • 19
  • [ 38464-20-9 ]
  • [ 1076-38-6 ]
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  • 20
  • [ 118-93-4 ]
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Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 28, p. 4995 - 4998
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  • 21
  • [ 17422-74-1 ]
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Reference: [1] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
[2] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
[3] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
[4] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
[5] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
[6] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
  • 22
  • [ 91595-89-0 ]
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Reference: [1] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
  • 23
  • [ 211449-24-0 ]
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Reference: [1] Tetrahedron Letters, 1998, vol. 39, # 28, p. 4995 - 4998
  • 24
  • [ 61424-75-7 ]
  • [ 1076-38-6 ]
Reference: [1] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
[2] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
[3] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
  • 25
  • [ 857560-11-3 ]
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Reference: [1] Synthetic Communications, 1999, vol. 29, # 20, p. 3587 - 3595
  • 26
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Reference: [1] Synthetic Communications, 1999, vol. 29, # 20, p. 3587 - 3595
  • 27
  • [ 75825-81-9 ]
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[2] Polish Journal of Chemistry, 1983, vol. 57, # 4/5/6, p. 471 - 481
  • 28
  • [ 582-24-1 ]
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  • 29
  • [ 580-02-9 ]
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  • 30
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  • 31
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Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1988, vol. 27, # 1-12, p. 965 - 966
  • 32
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Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1986, vol. 25, p. 796 - 798
  • 33
  • [ 53658-17-6 ]
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  • 34
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  • 35
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  • 40
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  • 41
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  • 42
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  • 43
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  • 45
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  • 46
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  • 47
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  • 50
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  • 51
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  • 54
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[3] Patent: US2449162, 1947, ,
  • 55
  • [ 35756-54-8 ]
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