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[ CAS No. 100-21-0 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 100-21-0
Chemical Structure| 100-21-0
Chemical Structure| 100-21-0
Structure of 100-21-0 * Storage: {[proInfo.prStorage]}
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Product Details of [ 100-21-0 ]

CAS No. :100-21-0 MDL No. :MFCD00002558
Formula : C8H6O4 Boiling Point : -
Linear Structure Formula :- InChI Key :KKEYFWRCBNTPAC-UHFFFAOYSA-N
M.W : 166.13 Pubchem ID :7489
Synonyms :

Calculated chemistry of [ 100-21-0 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 2.0
Molar Refractivity : 40.36
TPSA : 74.6 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 : No
Log Kp (skin permeation) : -5.89 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.74
Log Po/w (XLOGP3) : 2.0
Log Po/w (WLOGP) : 1.08
Log Po/w (MLOGP) : 1.2
Log Po/w (SILICOS-IT) : 0.61
Consensus Log Po/w : 1.13

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.37
Solubility : 0.712 mg/ml ; 0.00429 mol/l
Class : Soluble
Log S (Ali) : -3.19
Solubility : 0.106 mg/ml ; 0.000641 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.14
Solubility : 12.1 mg/ml ; 0.0729 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 100-21-0 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P301+P312-P302+P352-P304+P340-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 100-21-0 ]

* 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 [ 100-21-0 ]
  • Downstream synthetic route of [ 100-21-0 ]

[ 100-21-0 ] Synthesis Path-Upstream   1~27

  • 1
  • [ 100-21-0 ]
  • [ 7377-26-6 ]
Reference: [1] Organic and Biomolecular Chemistry, 2013, vol. 11, # 6, p. 881 - 885
[2] Molecules, 2017, vol. 22, # 1,
[3] Chemistry - A European Journal, 2018, vol. 24, # 10, p. 2360 - 2364
  • 2
  • [ 99-94-5 ]
  • [ 6232-88-8 ]
  • [ 100-21-0 ]
  • [ 7697-26-9 ]
  • [ 619-66-9 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 591 - 594[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 4, p. 681 - 685
  • 3
  • [ 99-94-5 ]
  • [ 6232-88-8 ]
  • [ 100-21-0 ]
  • [ 7697-26-9 ]
  • [ 15561-46-3 ]
  • [ 619-66-9 ]
  • [ 100-51-6 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 583 - 591[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 4, p. 673 - 681
  • 4
  • [ 99-94-5 ]
  • [ 76-05-1 ]
  • [ 6232-88-8 ]
  • [ 100-21-0 ]
  • [ 7697-26-9 ]
  • [ 15561-46-3 ]
  • [ 619-66-9 ]
  • [ 78504-88-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 591 - 594[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 4, p. 681 - 685
  • 5
  • [ 50-84-0 ]
  • [ 201230-82-2 ]
  • [ 89-20-3 ]
  • [ 100-21-0 ]
  • [ 528-44-9 ]
  • [ 1967-31-3 ]
  • [ 74-11-3 ]
Reference: [1] Chemistry Letters, 1986, p. 299 - 302
  • 6
  • [ 104-82-5 ]
  • [ 1642-81-5 ]
  • [ 100-21-0 ]
Reference: [1] Technol. Rep. Kyushu Univ., 1951, vol. 24, p. 16,18[2] Chem.Abstr., 1953, p. 4867
  • 7
  • [ 99-94-5 ]
  • [ 76-05-1 ]
  • [ 1642-81-5 ]
  • [ 100-21-0 ]
  • [ 5162-82-3 ]
  • [ 3006-96-0 ]
  • [ 619-66-9 ]
  • [ 78504-88-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 583 - 591[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 4, p. 673 - 681
  • 8
  • [ 100-21-0 ]
  • [ 610-29-7 ]
YieldReaction ConditionsOperation in experiment
68.6% at 5 - 60℃; for 1 h; 1 part by weight of PTA was mixed with 8 parts by weight of concentrated sulfuric acid having a concentration of 82percent at 5 ° C, Then slowly add 1percent by weight of 66percent concentrated nitric acid, heat for 1 hour to 60 ° C, and heat for 1 hourTo 80 ° C for 10 hours at 80 ° C. After the reaction was completed, the reaction mixture was cooled to room temperature and vacuum filtered.Filter cake and deionized water mixed evenly after vacuum filtration, repeated filter cake by adding deionized water for vacuum filtration operation untilThe collected filtrate was recrystallized in ice water, filtered, and dried in vacuo at 60 ° C for 2 hours to give PTANitro compound of PTA, the purity of the nitro compound of PTA is 93percent and the yield is 68.6percent;
Reference: [1] RSC Advances, 2016, vol. 6, # 10, p. 8495 - 8502
[2] Patent: CN103664684, 2016, B, . Location in patent: Paragraph 0038
[3] Monatshefte fuer Chemie, 1886, vol. 7, p. 140
[4] Chemische Berichte, 1877, vol. 10, p. 145
[5] Justus Liebigs Annalen der Chemie, 1862, vol. 121, p. 90
[6] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1915, vol. 95, p. 273,276, 288, 307[7] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1916, vol. 98, p. 114
[8] Monatshefte fuer Chemie, 1900, vol. 21, p. 627[9] Monatshefte fuer Chemie, 1902, vol. 23, p. 410
[10] RSC Advances, 2014, vol. 4, # 87, p. 46476 - 46480
  • 9
  • [ 100-21-0 ]
  • [ 7697-37-2 ]
  • [ 7783-05-3 ]
  • [ 610-29-7 ]
Reference: [1] Chemische Berichte, 1877, vol. 10, p. 145
[2] Monatshefte fuer Chemie, 1900, vol. 21, p. 627[3] Monatshefte fuer Chemie, 1902, vol. 23, p. 410
  • 10
  • [ 100-21-0 ]
  • [ 7697-37-2 ]
  • [ 610-29-7 ]
Reference: [1] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1915, vol. 95, p. 273,276, 288, 307[2] Hoppe-Seyler's Zeitschrift fuer Physiologische Chemie, 1916, vol. 98, p. 114
  • 11
  • [ 99-94-5 ]
  • [ 76-05-1 ]
  • [ 1642-81-5 ]
  • [ 100-21-0 ]
  • [ 5162-82-3 ]
  • [ 3006-96-0 ]
  • [ 619-66-9 ]
  • [ 78504-88-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 4, p. 583 - 591[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 4, p. 673 - 681
  • 12
  • [ 100-21-0 ]
  • [ 5292-45-5 ]
Reference: [1] Monatshefte fuer Chemie, 1900, vol. 21, p. 627[2] Monatshefte fuer Chemie, 1902, vol. 23, p. 410
  • 13
  • [ 100-21-0 ]
  • [ 1459-96-7 ]
Reference: [1] Journal of Organic Chemistry, 1970, vol. 35, p. 917 - 923
  • 14
  • [ 100-21-0 ]
  • [ 7617-93-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, # 1.2, p. 108 - 112[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, # 1, p. 125 - 129
  • 15
  • [ 100-21-0 ]
  • [ 2375-96-4 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1991, vol. 27, # 1.2, p. 108 - 112[2] Zhurnal Organicheskoi Khimii, 1991, vol. 27, # 1, p. 125 - 129
  • 16
  • [ 100-21-0 ]
  • [ 539-48-0 ]
Reference: [1] Patent: CN105001032, 2018, B,
  • 17
  • [ 106-42-3 ]
  • [ 100-21-0 ]
  • [ 964-68-1 ]
  • [ 784-50-9 ]
  • [ 99-94-5 ]
  • [ 787-70-2 ]
  • [ 65-85-0 ]
Reference: [1] Patent: US2006/47152, 2006, A1, . Location in patent: Page/Page column 39-41
[2] Patent: US2006/47153, 2006, A1, . Location in patent: Page/Page column 39-41
  • 18
  • [ 100-21-0 ]
  • [ 24424-99-5 ]
  • [ 20576-82-3 ]
YieldReaction ConditionsOperation in experiment
16.7% With dmap In tetrahydrofuran; <i>tert</i>-butyl alcohol for 24 h; Reflux Terephthalic acid (25) (1.66 g), di-tert-butyl dicarbonate (2.18 g) and 4-dimethylaminopyridine (305 mg) were added to a mixed solution of t-butanol (15 mL) / tetrahydrofuran ,And heated under reflux for 24 hours.After returning to room temperature, the reaction solution was concentrated under reduced pressure and the obtained residue was purified by silica gel flash column chromatography (developing solvent: chloroform: methanol = 20: 1) to give the title compound (26) (371 mg, yield 16.7 percent) As a white solid.
Reference: [1] Journal of Medicinal Chemistry, 2011, vol. 54, # 10, p. 3524 - 3548
[2] Patent: JP2017/71567, 2017, A, . Location in patent: Paragraph 0183-0184; 0188
  • 19
  • [ 100-21-0 ]
  • [ 75-65-0 ]
  • [ 20576-82-3 ]
Reference: [1] Organic Letters, 2006, vol. 8, # 26, p. 5963 - 5966
  • 20
  • [ 201230-82-2 ]
  • [ 51-44-5 ]
  • [ 100-21-0 ]
  • [ 528-44-9 ]
  • [ 1967-31-3 ]
  • [ 74-11-3 ]
Reference: [1] Chemistry Letters, 1986, p. 299 - 302
  • 21
  • [ 50-84-0 ]
  • [ 201230-82-2 ]
  • [ 89-20-3 ]
  • [ 100-21-0 ]
  • [ 528-44-9 ]
  • [ 1967-31-3 ]
  • [ 74-11-3 ]
Reference: [1] Chemistry Letters, 1986, p. 299 - 302
  • 22
  • [ 100-21-0 ]
  • [ 18720-35-9 ]
Reference: [1] Journal of Organic Chemistry, 1970, vol. 35, p. 917 - 923
  • 23
  • [ 106-42-3 ]
  • [ 7697-37-2 ]
  • [ 100-21-0 ]
  • [ 27329-27-7 ]
  • [ 99-94-5 ]
Reference: [1] Chlorine Alkali News, 1953, # 11, p. 44[2] Chem.Abstr., 1955, p. 7523
  • 24
  • [ 100-21-0 ]
  • [ 1127-13-5 ]
Reference: [1] Journal of Organic Chemistry, 1970, vol. 35, p. 917 - 923
  • 25
  • [ 100-21-0 ]
  • [ 10312-55-7 ]
Reference: [1] Chemische Berichte, 1877, vol. 10, p. 145
[2] RSC Advances, 2014, vol. 4, # 87, p. 46476 - 46480
[3] Patent: CN103664684, 2016, B,
  • 26
  • [ 100-21-0 ]
  • [ 5597-41-1 ]
Reference: [1] Patent: KR101598769, 2016, B1,
  • 27
  • [ 100-21-0 ]
  • [ 23062-51-3 ]
Reference: [1] Journal of Organic Chemistry, 1970, vol. 35, p. 917 - 923
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