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[ CAS No. 92-70-6 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 92-70-6
Chemical Structure| 92-70-6
Structure of 92-70-6 * Storage: {[proInfo.prStorage]}
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Product Details of [ 92-70-6 ]

CAS No. :92-70-6 MDL No. :MFCD00004103
Formula : C11H8O3 Boiling Point : -
Linear Structure Formula :- InChI Key :ALKYHXVLJMQRLQ-UHFFFAOYSA-N
M.W : 188.18 Pubchem ID :7104
Synonyms :

Calculated chemistry of [ 92-70-6 ]

Physicochemical Properties

Num. heavy atoms : 14
Num. arom. heavy atoms : 10
Fraction Csp3 : 0.0
Num. rotatable bonds : 1
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 52.93
TPSA : 57.53 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) : -5.28 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.41
Log Po/w (XLOGP3) : 3.05
Log Po/w (WLOGP) : 2.24
Log Po/w (MLOGP) : 2.02
Log Po/w (SILICOS-IT) : 1.84
Consensus Log Po/w : 2.11

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.39
Solubility : 0.0765 mg/ml ; 0.000407 mol/l
Class : Soluble
Log S (Ali) : -3.92
Solubility : 0.0224 mg/ml ; 0.000119 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.252 mg/ml ; 0.00134 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.01

Safety of [ 92-70-6 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P501-P273-P272-P260-P270-P202-P201-P264-P280-P337+P313-P305+P351+P338-P308+P311-P362+P364-P333+P313-P301+P312+P330-P302+P352+P312-P405 UN#:N/A
Hazard Statements:H302+H312-H315-H319-H361-H371-H317-H412 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 92-70-6 ]

* 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 [ 92-70-6 ]
  • Downstream synthetic route of [ 92-70-6 ]

[ 92-70-6 ] Synthesis Path-Upstream   1~14

  • 1
  • [ 92-70-6 ]
  • [ 98-33-9 ]
  • [ 81-16-3 ]
Reference: [1] Patent: US4217273, 1980, A,
  • 2
  • [ 92-70-6 ]
  • [ 5959-52-4 ]
Reference: [1] Heterocycles, 2012, vol. 86, # 1, p. 425 - 433
[2] Journal of Organic Chemistry, 1994, vol. 59, # 4, p. 823 - 828
[3] Helvetica Chimica Acta, 1922, vol. 5, p. 557,559
[4] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 485
[5] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 2999
[6] Helvetica Chimica Acta, 1922, vol. 5, p. 557,559
[7] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 485
[8] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 2999
[9] Organic Syntheses, 1942, vol. 22, p. 19
[10] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 488
[11] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 16, p. 487
[12] Chemische Berichte, 1915, vol. 48, p. 328
[13] Tetrahedron Letters, 2003, vol. 44, # 41, p. 7613 - 7615
  • 3
  • [ 92-70-6 ]
  • [ 5959-52-4 ]
Reference: [1] Patent: GB282450, 1929, ,
[2] , Gmelin Handbook: Ni: MVol.C2, 5.3, page 585 - 593,
[3] Patent: GB309516, 1929, ,
  • 4
  • [ 95-23-8 ]
  • [ 92-70-6 ]
  • [ 26848-40-8 ]
Reference: [1] Revue Roumaine de Chimie, 1992, vol. 37, # 6, p. 719 - 722
  • 5
  • [ 50-00-0 ]
  • [ 92-70-6 ]
  • [ 130-85-8 ]
Reference: [1] Journal of Organic Chemistry, 1996, vol. 61, # 11, p. 3865 - 3869
[2] Chemische Berichte, 1928, vol. 61, p. 1001
[3] Chemische Berichte, 1892, vol. 25, p. 3215
[4] Patent: WO2011/11235, 2011, A1, . Location in patent: Page/Page column 18
  • 6
  • [ 50-00-0 ]
  • [ 64-19-7 ]
  • [ 92-70-6 ]
  • [ 130-85-8 ]
Reference: [1] Chemische Berichte, 1901, vol. 34, p. 4148
[2] Chemische Berichte, 1892, vol. 25, p. 3215
[3] Chemische Berichte, 1928, vol. 61, p. 1001
  • 7
  • [ 92-70-6 ]
  • [ 95-03-4 ]
  • [ 137-52-0 ]
Reference: [1] Journal of the Society of Dyers and Colourists, 1939, vol. 55, p. 449,451
[2] Analytical Chemistry, 1994, vol. 66, # 8, p. 1347 - 1353
  • 8
  • [ 63429-99-2 ]
  • [ 92-70-6 ]
  • [ 137-52-0 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 17, p. 696
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 17, p. 696
  • 9
  • [ 92-70-6 ]
  • [ 1779-11-9 ]
Reference: [1] Bioorganic and medicinal chemistry letters, 2002, vol. 12, # 15, p. 1941 - 1946
[2] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 171 - 178
[3] Journal of the American Chemical Society, 2010, vol. 132, # 49, p. 17352 - 17353
[4] Patent: EP2573067, 2013, A1,
[5] Molecules, 2015, vol. 20, # 12, p. 22272 - 22285
[6] Patent: CN106866433, 2017, A,
[7] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 1, p. 43 - 48
[8] Patent: CN108329232, 2018, A,
  • 10
  • [ 92-70-6 ]
  • [ 1779-10-8 ]
YieldReaction ConditionsOperation in experiment
91% at 120℃; for 3 h; 1L three-necked flask,3-hydroxy-2-naphthoic acid (50 g, 0.27 mol)And 600 mL of glacial acetic acid, stirred and dissolved.Bromine (34 mL, 0.67 mol) was treated with 100 mLGlacial acetic acid diluted, slowly dropping into the reaction solution,Keep the temperature 20-30 ° C.After completion of the dropwise addition, the temperature was raised to 120 ° C,Reflux 3h. Stop heating,Naturally cooled to room temperature,The reaction solution was poured into 3000 mL of ice water,Precipitation of a large number of yellow solid,Filter, filter cake with water,Oven drying,To give 84 g of intermediate 2 as a solid, 91percent yield.
90% at 20 - 125℃; for 10 h; In a 1 L three-necked bottle, 50g of 3-hydroxy-2-naphthoic acid (0.27mol) and 600ml of glacial acetic acid wereadded, and the mixture was stirred to be a solution. 34ml of bromine element (0.67mol) was diluted with 100ml of glacialacetic acid, slowly added dropwise to the reaction mixture, and the temperature was kept at 20-30°C. After the end ofdropwise addition, the temperature was elevated to 125°C, and refluxed for 10h. The heating was stopped, and themixture was stirred, and slowly cooled to room temperature to precipitate a large amount of a solid. The solid was filteredoff, and the filter cake was washed with water (200ml*2), and dried in an oven to obtain 82.75g of the solid with a yieldof 90percent.
Reference: [1] Patent: CN106866433, 2017, A, . Location in patent: Paragraph 0075; 0076; 0077
[2] Patent: EP2573067, 2013, A1, . Location in patent: Paragraph 0051; 0052
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 19, p. 791
[4] Journal of Medicinal Chemistry, 1990, vol. 33, # 1, p. 171 - 178
[5] Journal of Medicinal Chemistry, 2008, vol. 51, # 15, p. 4685 - 4698
[6] Molecules, 2015, vol. 20, # 12, p. 22272 - 22285
[7] Bioorganic and Medicinal Chemistry Letters, 2018, vol. 28, # 1, p. 43 - 48
  • 11
  • [ 7726-95-6 ]
  • [ 64-19-7 ]
  • [ 92-70-6 ]
  • [ 1779-10-8 ]
Reference: [1] Journal of the Indian Chemical Society, 1948, vol. 25, p. 485
  • 12
  • [ 92-70-6 ]
  • [ 141281-58-5 ]
Reference: [1] Journal of Organic Chemistry, 1994, vol. 59, # 4, p. 823 - 828
  • 13
  • [ 92-70-6 ]
  • [ 83511-07-3 ]
Reference: [1] Journal of the American Chemical Society, 1982, vol. 104, # 25, p. 7196 - 7204
[2] Chemische Berichte, 1893, vol. 26, p. 1121
[3] Bioscience, Biotechnology and Biochemistry, 2009, vol. 73, # 12, p. 2797 - 2799
  • 14
  • [ 536-90-3 ]
  • [ 92-70-6 ]
  • [ 62553-86-0 ]
Reference: [1] Molecules, 2013, vol. 18, # 7, p. 7977 - 7997
[2] Ricerca Scientifica, 1956, vol. 26, p. 1451,1460
[3] Molecules, 2015, vol. 20, # 6, p. 9767 - 9787
[4] Bioorganic and Medicinal Chemistry Letters, 2017, vol. 27, # 9, p. 1881 - 1885
[5] Monatshefte fur Chemie, 2018, vol. 149, # 5, p. 887 - 892
[6] Molecules, 2018, vol. 23, # 7,
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