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[ CAS No. 89-86-1 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 89-86-1
Chemical Structure| 89-86-1
Structure of 89-86-1 * Storage: {[proInfo.prStorage]}
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Product Details of [ 89-86-1 ]

CAS No. :89-86-1 MDL No. :MFCD00002451
Formula : C7H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :UIAFKZKHHVMJGS-UHFFFAOYSA-N
M.W : 154.12 Pubchem ID :1491
Synonyms :

Calculated chemistry of [ 89-86-1 ]

Physicochemical Properties

Num. heavy atoms : 11
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 4.0
Num. H-bond donors : 3.0
Molar Refractivity : 37.45
TPSA : 77.76 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : Yes
Log Kp (skin permeation) : -6.08 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.75
Log Po/w (XLOGP3) : 1.63
Log Po/w (WLOGP) : 0.8
Log Po/w (MLOGP) : 0.4
Log Po/w (SILICOS-IT) : 0.26
Consensus Log Po/w : 0.77

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.56

Water Solubility

Log S (ESOL) : -2.16
Solubility : 1.07 mg/ml ; 0.00692 mol/l
Class : Soluble
Log S (Ali) : -2.88
Solubility : 0.205 mg/ml ; 0.00133 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.6
Solubility : 38.3 mg/ml ; 0.248 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.1

Safety of [ 89-86-1 ]

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 [ 89-86-1 ]

* 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 [ 89-86-1 ]
  • Downstream synthetic route of [ 89-86-1 ]

[ 89-86-1 ] Synthesis Path-Upstream   1~24

  • 1
  • [ 89-86-1 ]
  • [ 62949-79-5 ]
Reference: [1] Tetrahedron, 2014, vol. 70, # 26, p. 3963 - 3970
  • 2
  • [ 89-86-1 ]
  • [ 28478-46-8 ]
Reference: [1] Tetrahedron Letters, 1991, vol. 32, # 31, p. 3891 - 3894
[2] Asian Journal of Chemistry, 2014, vol. 26, # 3, p. 702 - 708
  • 3
  • [ 89-86-1 ]
  • [ 6626-15-9 ]
Reference: [1] Journal of the American Chemical Society, 1926, vol. 48, p. 3127
[2] Organic Syntheses, 1937, vol. 17, p. 24[3] Coll. Vol., 1943, vol. II, p. 100
  • 4
  • [ 89-86-1 ]
  • [ 17715-69-4 ]
Reference: [1] Journal of the American Chemical Society, 1926, vol. 48, p. 3127
  • 5
  • [ 89-86-1 ]
  • [ 108-46-3 ]
  • [ 131-55-5 ]
Reference: [1] Medicinal Chemistry, 2012, vol. 8, # 6, p. 1012 - 1025,14
[2] Journal of the Chemical Society, 1955, p. 3982,3984
[3] Patent: US2854485, 1957, ,
[4] Journal of the American Chemical Society, 1949, vol. 71, p. 3663
[5] Archiv der Pharmazie, 2011, vol. 344, # 2, p. 71 - 77
[6] Journal of Enzyme Inhibition and Medicinal Chemistry, 2011, vol. 26, # 3, p. 449 - 452
[7] Patent: US2854485, 1957, ,
  • 6
  • [ 89-86-1 ]
  • [ 63604-94-4 ]
Reference: [1] Journal of the American Chemical Society, 1926, vol. 48, p. 3127
  • 7
  • [ 89-86-1 ]
  • [ 387-46-2 ]
Reference: [1] Yakugaku Zasshi, 1939, vol. 59, p. 169,174; dtsch. Ref. S. 57[2] Chem.Abstr., 1939, p. 4973
  • 8
  • [ 67-56-1 ]
  • [ 89-86-1 ]
  • [ 2150-46-1 ]
YieldReaction ConditionsOperation in experiment
92% for 15 h; Reflux Methyl 2,5-dihydroxybenzoate (19) To a solution of 2,4-dihydroxybenzoic acid (20.0 g, 0.13 mol) in MeOH (200 mL) was added concentrated H2SO4 (8.52 mL, 0.16 mol). The resulting mixture was then heated at reflux for 15 hours. After cooling, the reaction mixture was concentrated under reduced pressure and the residue taken up in Et2O (200 mL). The organic extract was then washed with H2O (3 x 200 mL), brine (200 mL) and the solvent removed under reduced pressure to afford 20.0 g (92percent) of 19 as a white solid.
Reference: [1] Patent: WO2010/43866, 2010, A2, . Location in patent: Page/Page column 69; 76
  • 9
  • [ 89-86-1 ]
  • [ 13722-96-8 ]
Reference: [1] Journal of Organic Chemistry, 2005, vol. 70, # 26, p. 10660 - 10669
[2] Journal of the American Chemical Society, 2000, vol. 122, # 17, p. 4219 - 4220
[3] Journal of the University of Bombay, Science: Physical Sciences, Mathematics, Biological Sciences and Medicine, 11, Tl 5 A <1943> 101,
[4] Journal fuer Praktische Chemie (Leipzig), 1931, vol. <2>129, p. 257,265,266
[5] Synthetic Communications, 2007, vol. 37, # 16, p. 2771 - 2776
[6] Patent: WO2007/67615, 2007, A2, . Location in patent: Page/Page column 105-106
[7] MedChemComm, 2014, vol. 5, # 10, p. 1496 - 1499
  • 10
  • [ 89-86-1 ]
  • [ 3163-07-3 ]
  • [ 13722-96-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1983, vol. 22, # 11, p. 1129 - 1131
  • 11
  • [ 89-86-1 ]
  • [ 82-71-3 ]
  • [ 13722-96-8 ]
Reference: [1] Monatshefte fuer Chemie, 1904, vol. 25, p. 25[2] Monatshefte fuer Chemie, 1905, vol. 26, p. 185
  • 12
  • [ 89-86-1 ]
  • [ 7697-37-2 ]
  • [ 82-71-3 ]
  • [ 13722-96-8 ]
Reference: [1] Monatshefte fuer Chemie, 1904, vol. 25, p. 25[2] Monatshefte fuer Chemie, 1905, vol. 26, p. 185
  • 13
  • [ 89-86-1 ]
  • [ 610-02-6 ]
Reference: [1] Chemische Berichte, 1967, vol. 100, p. 3077 - 3083
[2] Helvetica Chimica Acta, 2010, vol. 93, # 6, p. 1067 - 1080
  • 14
  • [ 89-86-1 ]
  • [ 74-88-4 ]
  • [ 5446-02-6 ]
Reference: [1] Journal of the American Chemical Society, 1985, vol. 107, p. 256 - 257
[2] Patent: US4146631, 1979, A,
[3] Bioorganic and Medicinal Chemistry Letters, 2013, vol. 23, # 16, p. 4680 - 4684
  • 15
  • [ 89-86-1 ]
  • [ 5446-02-6 ]
Reference: [1] Journal of the American Chemical Society, 1948, vol. 70, # 8, p. 2697 - 2699
[2] Journal of the Chemical Society, 1925, vol. 127, p. 557
  • 16
  • [ 89-86-1 ]
  • [ 5446-02-6 ]
Reference: [1] Journal of the Indian Chemical Society, 1951, vol. 28, p. 459,463
[2] Journal of Organic Chemistry, 1958, vol. 23, p. 756
[3] European Journal of Medicinal Chemistry, 2016, vol. 122, p. 302 - 318
  • 17
  • [ 186581-53-3 ]
  • [ 89-86-1 ]
  • [ 5446-02-6 ]
Reference: [1] Monatshefte fuer Chemie, 1903, vol. 24, p. 887
[2] Monatshefte fuer Chemie, 1903, vol. 24, p. 887
  • 18
  • [ 99-50-3 ]
  • [ 89-86-1 ]
  • [ 149-91-7 ]
  • [ 99-10-5 ]
  • [ 303-38-8 ]
  • [ 490-79-9 ]
  • [ 99-06-9 ]
  • [ 69-72-7 ]
  • [ 74-88-4 ]
  • [ 99-96-7 ]
  • [ 2150-41-6 ]
  • [ 606-45-1 ]
  • [ 5368-81-0 ]
  • [ 121-98-2 ]
  • [ 2150-38-1 ]
  • [ 1916-07-0 ]
  • [ 2150-42-7 ]
  • [ 2150-40-5 ]
  • [ 2150-37-0 ]
Reference: [1] Chemical Communications, 2014, vol. 50, # 14, p. 1694 - 1697
  • 19
  • [ 89-86-1 ]
  • [ 55382-52-0 ]
Reference: [1] Patent: US2017/283837, 2017, A1,
  • 20
  • [ 89-86-1 ]
  • [ 102127-34-4 ]
Reference: [1] Journal of the American Chemical Society, 1926, vol. 48, p. 3127
  • 21
  • [ 89-86-1 ]
  • [ 271261-71-3 ]
Reference: [1] Journal of the American Chemical Society, 2000, vol. 122, # 17, p. 4219 - 4220
  • 22
  • [ 89-86-1 ]
  • [ 103068-41-3 ]
Reference: [1] Chinese Journal of Chemistry, 2018, vol. 36, # 6, p. 507 - 514
  • 23
  • [ 89-86-1 ]
  • [ 943519-37-7 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 1069 - 1080
[2] Patent: KR101641829, 2016, B1,
[3] European Journal of Medicinal Chemistry, 2018, vol. 143, p. 390 - 401
[4] Patent: KR101789269, 2017, B1,
  • 24
  • [ 89-86-1 ]
  • [ 1184181-48-3 ]
Reference: [1] European Journal of Medicinal Chemistry, 2016, vol. 124, p. 1069 - 1080
[2] European Journal of Medicinal Chemistry, 2018, vol. 143, p. 390 - 401
[3] Patent: KR101789269, 2017, B1,
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