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[ CAS No. 618-88-2 ] {[proInfo.proName]}

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Chemical Structure| 618-88-2
Chemical Structure| 618-88-2
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Product Details of [ 618-88-2 ]

CAS No. :618-88-2 MDL No. :MFCD00007254
Formula : C8H5NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :NBDAHKQJXVLAID-UHFFFAOYSA-N
M.W : 211.13 Pubchem ID :12069
Synonyms :

Calculated chemistry of [ 618-88-2 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.0
Num. rotatable bonds : 3
Num. H-bond acceptors : 6.0
Num. H-bond donors : 2.0
Molar Refractivity : 49.18
TPSA : 120.42 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) : -6.7 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.31
Log Po/w (XLOGP3) : 1.25
Log Po/w (WLOGP) : 0.99
Log Po/w (MLOGP) : 0.23
Log Po/w (SILICOS-IT) : -1.47
Consensus Log Po/w : 0.26

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 1.95 mg/ml ; 0.00924 mol/l
Class : Soluble
Log S (Ali) : -3.38
Solubility : 0.0886 mg/ml ; 0.00042 mol/l
Class : Soluble
Log S (SILICOS-IT) : -0.53
Solubility : 61.9 mg/ml ; 0.293 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.88

Safety of [ 618-88-2 ]

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 [ 618-88-2 ]

* 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 [ 618-88-2 ]
  • Downstream synthetic route of [ 618-88-2 ]

[ 618-88-2 ] Synthesis Path-Upstream   1~19

  • 1
  • [ 121-91-5 ]
  • [ 618-88-2 ]
YieldReaction ConditionsOperation in experiment
88.3%
Stage #1: at 75℃; for 0.5 h;
Stage #2: at 75 - 90℃;
Concentrated sulfuric acid (120 mL, 2.21 mol) was added to a three-necked flask and isophthalic acid (80 g, 0.48 mol) was added. The mixture was heated to 75° C. with stirring and incubated for 0.5 h. 60percent nitric acid (73.5 g, 0.70 mol) was added dropwise. , control the dropping rate and finish dropping in 2 to 2.5 hours. After the addition, the reaction was incubated at 75°C for 2 hours. Then, the temperature was raised to 90C and the reaction was carried out for 1 hour. The reaction was monitored completely, cooled to below 50C, and then 120 mL of water was added dropwise. The material was cooled to room temperature, filtered, and the waste acid was removed by suction filtration. The filter cake was washed three times with water, and the washing water was drained. The filter cake was added with pure water (120 mL), stirred and heated to dissolve, and the mixture was stirred well and stirred well. After hot filtration, cooling and crystallization, the filter cake was dried to obtain a white crystalline solid (89.6 g), yield 88.3percent,
Reference: [1] Patent: CN107721859, 2018, A, . Location in patent: Paragraph 0025; 0027; 0029; 0031; 0033; 0034; 0035; 0036
[2] RSC Advances, 2016, vol. 6, # 10, p. 8495 - 8502
[3] Journal fuer Praktische Chemie (Leipzig), 1986, vol. 328, # 4, p. 497 - 514
[4] Langmuir, 2016, vol. 32, # 36, p. 9301 - 9312
[5] Acta Crystallographica Section C: Crystal Structure Communications, 1999, vol. 55, # 11, p. 1845 - 1847
[6] Journal of the Chemical Society, Perkin Transactions 2: Physical Organic Chemistry (1972-1999), 1991, # 5, p. 645 - 650
[7] Journal fuer Praktische Chemie (Leipzig), 1880, vol. <2> 22, p. 352[8] Journal fuer Praktische Chemie (Leipzig), 1882, vol. <2> 25, p. 470
[9] Justus Liebigs Annalen der Chemie, 1870, vol. 153, p. 285
[10] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 277
[11] Chemische Berichte, 1917, vol. 50, p. 434
[12] Yakugaku Zasshi, 1958, vol. 78, p. 1401[13] Chem.Abstr., 1959, p. 8056
  • 2
  • [ 121-92-6 ]
  • [ 618-88-2 ]
Reference: [1] Patent: US5319134, 1994, A,
  • 3
  • [ 108-38-3 ]
  • [ 618-88-2 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 277
[2] Langmuir, 2016, vol. 32, # 36, p. 9301 - 9312
  • 4
  • [ 121-91-5 ]
  • [ 618-88-2 ]
  • [ 4315-09-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 277
[2] Journal fuer Praktische Chemie (Leipzig), 1888, vol. <2> 38, p. 313
  • 5
  • [ 99-12-7 ]
  • [ 618-88-2 ]
Reference: [1] Chemische Berichte, 1882, vol. 15, p. 1022
  • 6
  • [ 99-12-7 ]
  • [ 618-88-2 ]
  • [ 113882-33-0 ]
Reference: [1] Chemische Berichte, 1909, vol. 42, p. 433
  • 7
  • [ 121-91-5 ]
  • [ 7697-37-2 ]
  • [ 618-88-2 ]
  • [ 4315-09-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 277
[2] Journal fuer Praktische Chemie (Leipzig), 1888, vol. <2> 38, p. 313
[3] Journal fuer Praktische Chemie (Leipzig), 1880, vol. <2> 22, p. 352[4] Journal fuer Praktische Chemie (Leipzig), 1882, vol. <2> 25, p. 470
[5] Justus Liebigs Annalen der Chemie, 1870, vol. 153, p. 285
[6] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 277
  • 8
  • [ 618-88-2 ]
  • [ 99-27-4 ]
Reference: [1] Journal of the Chemical Society, 1905, vol. 87, p. 1265
[2] Journal of the Chemical Society, 1905, vol. 87, p. 1265
  • 9
  • [ 121-91-5 ]
  • [ 618-88-2 ]
  • [ 4315-09-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 277
[2] Journal fuer Praktische Chemie (Leipzig), 1888, vol. <2> 38, p. 313
  • 10
  • [ 121-91-5 ]
  • [ 7697-37-2 ]
  • [ 618-88-2 ]
  • [ 4315-09-7 ]
Reference: [1] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 277
[2] Journal fuer Praktische Chemie (Leipzig), 1888, vol. <2> 38, p. 313
[3] Journal fuer Praktische Chemie (Leipzig), 1880, vol. <2> 22, p. 352[4] Journal fuer Praktische Chemie (Leipzig), 1882, vol. <2> 25, p. 470
[5] Justus Liebigs Annalen der Chemie, 1870, vol. 153, p. 285
[6] Recueil des Travaux Chimiques des Pays-Bas, 1908, vol. 27, p. 277
  • 11
  • [ 67-56-1 ]
  • [ 618-88-2 ]
  • [ 13290-96-5 ]
YieldReaction ConditionsOperation in experiment
98% for 3 h; Inert atmosphere; Reflux In a 100 mL round bottom flask equipped with a condenser, an electric stirrer and a thermometer5.0 g of 5-nitroisophthalic acid,Add 33.3ml of methanol, in the case of N2, stirring at room temperature, 3min or so, the solid completely dissolved, the solution colorless and clear and transparent, and then slowly add 1.0ml concentrated sulfuric acid, heating reflux, about 3h white solid precipitation, TLC (CH2Cl2: CH3OH = 10: 1), cooled, crystallized, filtered, washed with a small amount of water and the filter cake was dried to give dimethyl 5-nitroisophthalate. The yield was 98percent.
Reference: [1] Patent: CN105254521, 2016, A, . Location in patent: Paragraph 0025
[2] Journal of the Chemical Society, 1905, vol. 87, p. 1265
[3] Journal fuer Praktische Chemie (Leipzig), 1882, vol. <2> 25, p. 491
[4] Patent: US2005/281746, 2005, A1, . Location in patent: Page/Page column 15-16
  • 12
  • [ 618-88-2 ]
  • [ 13290-96-5 ]
Reference: [1] Yakugaku Zasshi, 1958, vol. 78, p. 1401[2] Chem.Abstr., 1959, p. 8056
[3] Patent: US6002041, 1999, A,
[4] Patent: US6002041, 1999, A,
[5] Patent: US4120891, 1978, A,
[6] Patent: US4123455, 1978, A,
  • 13
  • [ 99-12-7 ]
  • [ 618-88-2 ]
  • [ 113882-33-0 ]
Reference: [1] Chemische Berichte, 1909, vol. 42, p. 433
  • 14
  • [ 618-88-2 ]
  • [ 79370-78-8 ]
Reference: [1] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1505 - 1509
[2] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1505 - 1509
[3] Russian Journal of Organic Chemistry, 1996, vol. 32, # 10, p. 1505 - 1509
  • 15
  • [ 618-88-2 ]
  • [ 99-31-0 ]
YieldReaction ConditionsOperation in experiment
95%
Stage #1: With sodium hydroxide In water for 1 h;
Stage #2: With hydrazine hydrate In water at 30 - 35℃; for 1 h;
In a 3 L four-necked flask equipped with a mechanical stirrer, a thermometer was charged 211.1 g (1.0 mol, 1.0 eq) of 5-nitroIsophthalic acid, 160.0 g (4.0 mol, 4.0 eq) of sodium hydroxide in 2 L of water, and the mixture was stirred for 1 hour to clarify the system. Then add 10g of Raney nickel, slowly raise the temperature between 30 ~ 35 , and then drop into the 80percent hydrazine hydrate 125.0g (2.0mol, 2.0eq), 30 minutes drop finished, continue stirring for 30 minutes to end the reaction. The pH of the filtrate was adjusted to 3.5 to 4.0 with acetic acid, and a large amount of white solid was precipitated by filtration and dried to obtain 172.0 g of 5-aminoisophthalic acid in a yield of 95percent and purity of 99.7percent ).
Reference: [1] Nucleosides and Nucleotides, 1999, vol. 18, # 2, p. 291 - 305
[2] Patent: CN106748840, 2017, A, . Location in patent: Paragraph 0020; 0021; 0022; 0023; 0024; 0025
[3] Justus Liebigs Annalen der Chemie, 1870, vol. 153, p. 285
[4] Journal fuer Praktische Chemie (Leipzig), 1882, vol. <2> 25, p. 491
[5] Chemische Berichte, 1917, vol. 50, p. 448
[6] Bulletin of the Chemical Society of Japan, 1967, vol. 40, p. 588 - 590
[7] Synthesis, 1992, # 12, p. 1235 - 1236
[8] Catalysis Communications, 2010, vol. 11, # 7, p. 651 - 655
  • 16
  • [ 618-88-2 ]
  • [ 7440-44-0 ]
  • [ 99-31-0 ]
Reference: [1] Patent: US5672735, 1997, A,
[2] Patent: EP773923, 2000, B1,
[3] Patent: EP773925, 2000, B1,
  • 17
  • [ 618-88-2 ]
  • [ 71176-54-0 ]
Reference: [1] Synthesis, 1992, # 12, p. 1235 - 1236
  • 18
  • [ 618-88-2 ]
  • [ 71176-55-1 ]
Reference: [1] Langmuir, 2016, vol. 32, # 36, p. 9301 - 9312
[2] Chemical Communications, 2013, vol. 49, # 48, p. 5444 - 5446
[3] European Journal of Inorganic Chemistry, 2018, vol. 2018, # 27, p. 3270 - 3279
[4] Bioorganic and Medicinal Chemistry, 2005, vol. 13, # 15, p. 4713 - 4720
[5] Journal of Organic Chemistry, 2003, vol. 68, # 2, p. 617 - 620
[6] ChemBioChem, 2013, vol. 14, # 3, p. 372 - 380
  • 19
  • [ 618-88-2 ]
  • [ 60166-93-0 ]
Reference: [1] Patent: WO2015/67601, 2015, A1,
[2] Patent: WO2015/67601, 2015, A1,
[3] Patent: WO2015/67601, 2015, A1,
[4] Patent: WO2015/67601, 2015, A1,
[5] Patent: WO2015/67601, 2015, A1,
[6] Patent: WO2015/67601, 2015, A1,
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