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[ CAS No. 141-53-7 ] {[proInfo.proName]}

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Chemical Structure| 141-53-7
Chemical Structure| 141-53-7
Structure of 141-53-7 * Storage: {[proInfo.prStorage]}
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Product Details of [ 141-53-7 ]

CAS No. :141-53-7 MDL No. :MFCD00013101
Formula : CHNaO2 Boiling Point : -
Linear Structure Formula :- InChI Key :HLBBKKJFGFRGMU-UHFFFAOYSA-M
M.W : 68.01 Pubchem ID :2723810
Synonyms :

Calculated chemistry of [ 141-53-7 ]

Physicochemical Properties

Num. heavy atoms : 4
Num. arom. heavy atoms : 0
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 2.0
Num. H-bond donors : 0.0
Molar Refractivity : 7.14
TPSA : 40.13 Ų

Pharmacokinetics

GI absorption : Low
BBB permeant : No
P-gp substrate : Yes
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.86 cm/s

Lipophilicity

Log Po/w (iLOGP) : -12.45
Log Po/w (XLOGP3) : -0.2
Log Po/w (WLOGP) : -1.63
Log Po/w (MLOGP) : -1.13
Log Po/w (SILICOS-IT) : -0.23
Consensus Log Po/w : -3.13

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 2.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -0.14
Solubility : 49.8 mg/ml ; 0.732 mol/l
Class : Very soluble
Log S (Ali) : -0.19
Solubility : 44.3 mg/ml ; 0.651 mol/l
Class : Very soluble
Log S (SILICOS-IT) : 0.97
Solubility : 639.0 mg/ml ; 9.4 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 1.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.07

Safety of [ 141-53-7 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P264-P271-P280-P302+P352-P304+P340-P305+P351+P338-P312-P362-P403+P233-P501 UN#:N/A
Hazard Statements:H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 141-53-7 ]

* 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 [ 141-53-7 ]
  • Downstream synthetic route of [ 141-53-7 ]

[ 141-53-7 ] Synthesis Path-Upstream   1~18

  • 1
  • [ 37466-89-0 ]
  • [ 141-53-7 ]
  • [ 27080-53-1 ]
Reference: [1] Bollettino Scientifico della Facolta di Chimica Industriale di Bologna, 1953, vol. 11, p. 42
  • 2
  • [ 123-75-1 ]
  • [ 141-53-7 ]
  • [ 59378-87-9 ]
  • [ 56-40-6 ]
  • [ 609-36-9 ]
Reference: [1] Chemistry Letters, 1980, p. 73 - 76
  • 3
  • [ 141-53-7 ]
  • [ 2977-71-1 ]
  • [ 10531-78-9 ]
Reference: [1] Chemische Berichte, 1881, vol. 14, p. 572
  • 4
  • [ 141-53-7 ]
  • [ 70-11-1 ]
  • [ 20662-89-9 ]
Reference: [1] Journal of Organic Chemistry, 1988, vol. 53, # 23, p. 5595 - 5596
  • 5
  • [ 56341-38-9 ]
  • [ 141-53-7 ]
  • [ 845655-53-0 ]
Reference: [1] Journal of the American Chemical Society, 1951, vol. 73, p. 4511,4514
  • 6
  • [ 64-18-6 ]
  • [ 104-71-2 ]
  • [ 141-53-7 ]
  • [ 140-28-3 ]
  • [ 4152-09-4 ]
Reference: [1] Bulletin de l'Academie Polonaise des Sciences, Serie des Sciences Chimiques, 1959, vol. 7, p. 789,790,795[2] Przemysl Chemiczny, 1960, vol. 39, p. 367,369,370
  • 7
  • [ 454-29-5 ]
  • [ 141-53-7 ]
  • [ 348-67-4 ]
Reference: [1] Agricultural and Biological Chemistry, 1984, vol. 48, # 1, p. 143 - 148
  • 8
  • [ 71-41-0 ]
  • [ 141-53-7 ]
  • [ 110-45-2 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 11, p. 81
  • 9
  • [ 123-51-3 ]
  • [ 141-53-7 ]
  • [ 110-45-2 ]
Reference: [1] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 18, p. 161
  • 10
  • [ 141-53-7 ]
  • [ 628-36-4 ]
Reference: [1] Atti della Accademia Nazionale dei Lincei, Classe di Scienze Fisiche, Matematiche e Naturali, Rendiconti, 1899, vol. <5>8 I, p. 331[2] Gazzetta Chimica Italiana, 1909, vol. 39 I, p. 536,538
  • 11
  • [ 50-00-0 ]
  • [ 64-18-6 ]
  • [ 75-07-0 ]
  • [ 115-77-5 ]
  • [ 126-58-9 ]
  • [ 141-53-7 ]
YieldReaction ConditionsOperation in experiment
87.4%
Stage #1: at 45 - 65℃; for 1.38333 h; Inert atmosphere
Example 1; The reaction solution with formaldehyde:acetaldehyde:alkaline=5.0:1:1.2 was prepared by dropping alkaline solution (32percent) into the formaldehyde solution (12percent) in 3 minutes after the pressure was stand at 0.2 Mpa by N2 and the initial temperature is at 45 t, then adding acetaldehyde solution (99percent) in 80 minutes, and keeping the final temperature at 65° C. during the feeding by cycle cooling water. Thereafter, the solution was neutralized to pH=6 with formic acid, removed the redundant formaldehyde and methanol, crystallization solution was obtained by evaporation concentration, then pentaerythritol containing 91percent monopentaerythritol was obtained with a single pass yield of 94.2percent. Monopentaerythritol (98.3percent) product was obtained by recrystallized the above pentaerythritol. The centrifuged mother liquor was filter, the filter residue was cascade dissolved-crystallized twice to obtain dipentaerythritol (93.3percent). Rude sodium formate was obtained by concentrating crystallizing filtrate. The filtrate therefrom was diluted to time by water, then heated to dissolve, crystallized and centrifuged to overcome pentaerythritol. The mother liquor after overcoming pentaerythritol was return to overcome rude sodium formate again. The rude sodium formate was recrystallize to obtained sodium formate product with concentration of 96.5percent.
Reference: [1] Patent: US2010/152500, 2010, A1, . Location in patent: Page/Page column 2
  • 12
  • [ 141-53-7 ]
  • [ 2687-12-9 ]
  • [ 300-57-2 ]
  • [ 104-65-4 ]
Reference: [1] Chemistry Letters, 1986, p. 1463 - 1466
[2] Chemistry Letters, 1986, p. 1463 - 1466
  • 13
  • [ 621-59-0 ]
  • [ 141-53-7 ]
  • [ 52805-46-6 ]
YieldReaction ConditionsOperation in experiment
94%
Stage #1: at 85℃;
Stage #2: With hydroxyammonium sulfate In formic acid at 85℃; for 5 h;
The 3-hydroxy-4-methoxybenzonitrile solution used as a starting material was obtained as follows:- 3-Hydroxy-4-methoxybenzaldehyde (36.7 kg) and sodium formate (30.6 kg) were added to formic acid (96percent, 204 kg) and the resultant mixture was heated to approximately [85°C.] Hydroxylamine sulphate (21.6 kg) was added in eight equal portions at 30 minute intervals and the mixture was heated to [85°C] for 5 hours. The resultant mixture was cooled to approximately [25°C] and added to a solution of sodium chloride (140 kg) in water (700 litres). The resultant solid was collected by filtration, washed with water and dried to give 3-hydroxy- 4-methoxybenzonitrile (34 kg, 94percent; Chemical Abstracts Registry Number 52805-46-6).
Reference: [1] Patent: WO2004/24703, 2004, A1, . Location in patent: Page 14
  • 14
  • [ 1310-73-2 ]
  • [ 137-40-6 ]
  • [ 141-53-7 ]
Reference: [1] Liebigs Annalen der Chemie, [2] Liebigs Annalen der Chemie, 1880, vol. 202, p. 318 - 318
[3] , Gmelin Handbook: Na: MVol., 50.2, page 210 - 212,
  • 15
  • [ 141-53-7 ]
  • [ 57-11-4 ]
  • [ 822-16-2 ]
Reference: [1] Zeitschrift fuer Physikalische Chemie (Leipzig), 1981, vol. 262, # 6, p. 1009 - 1031
  • 16
  • [ 849758-12-9 ]
  • [ 141-53-7 ]
  • [ 74733-25-8 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2334 - 2356
  • 17
  • [ 201230-82-2 ]
  • [ 55919-82-9 ]
  • [ 141-53-7 ]
  • [ 253801-04-6 ]
YieldReaction ConditionsOperation in experiment
59% at 110℃; for 6 h; A mixture of 5-iodoindazole (10 g, 41 mmol) , HCOONa (5.57 g, 82 mmol) and PdCI2(PPh3J2 (1.44 g, 2.05 mmol) in DMF (60 mL) was put under vacuum and charged with carbon monoxide (CO). This process was repeated three times, after which the mixture was kept at 110 0C for 6 hr. After cooling to room temperature (rt), the reaction mixture was diluted with brine and extracted with EtOAc. The organic phases were combined, washed with brine, dried, and concentrated. The crude product was purified by column chromatography to afford 1 H-indazole-5-carboxaldehyde (3.52 g, 59percent) as a white solid.
Reference: [1] Patent: WO2008/71451, 2008, A1, . Location in patent: Page/Page column 47
  • 18
  • [ 141-53-7 ]
  • [ 179232-29-2 ]
  • [ 85070-58-2 ]
Reference: [1] Journal of Medicinal Chemistry, 2014, vol. 57, # 6, p. 2334 - 2356
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