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[ CAS No. 62208-68-8 ] {[proInfo.proName]}

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Chemical Structure| 62208-68-8
Chemical Structure| 62208-68-8
Structure of 62208-68-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 62208-68-8 ]

CAS No. :62208-68-8 MDL No. :MFCD00788168
Formula : C10H6N2O3 Boiling Point : -
Linear Structure Formula :- InChI Key :SLFPKTKTPDVQEX-UHFFFAOYSA-N
M.W : 202.17 Pubchem ID :12353989
Synonyms :

Calculated chemistry of [ 62208-68-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 13
Fraction Csp3 : 0.0
Num. rotatable bonds : 0
Num. H-bond acceptors : 3.0
Num. H-bond donors : 2.0
Molar Refractivity : 54.96
TPSA : 78.86 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : No
P-gp substrate : No
CYP1A2 inhibitor : Yes
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) : 1.15
Log Po/w (XLOGP3) : 1.18
Log Po/w (WLOGP) : 0.96
Log Po/w (MLOGP) : 0.92
Log Po/w (SILICOS-IT) : 2.63
Consensus Log Po/w : 1.37

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.48
Solubility : 0.672 mg/ml ; 0.00333 mol/l
Class : Soluble
Log S (Ali) : -2.43
Solubility : 0.748 mg/ml ; 0.0037 mol/l
Class : Soluble
Log S (SILICOS-IT) : -4.04
Solubility : 0.0186 mg/ml ; 0.0000918 mol/l
Class : Moderately soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.6

Safety of [ 62208-68-8 ]

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

Application In Synthesis of [ 62208-68-8 ]

* 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 [ 62208-68-8 ]
  • Downstream synthetic route of [ 62208-68-8 ]

[ 62208-68-8 ] Synthesis Path-Upstream   1~9

  • 1
  • [ 886950-29-4 ]
  • [ 62208-68-8 ]
YieldReaction ConditionsOperation in experiment
43%
Stage #1: With sodium hydroxide In ethanol for 1 h; Reflux
Stage #2: With hydrogenchloride In ethanol; water at 20℃;
Example P43; benzofuro[3,2-d]pyrimidine-2,4(1H,3H)-dione:Ethyl 2-carbamoylbenzofuran-3-ylcarbamate (114 mg, 0.460 mmol, 1.0 eq) in a 5 percent NaOH solution (3.7 ml_, 4.60 mmol, 10.0 eq) and EtOH (2.2 mL) was heated to reflux for 1 h. After the mixture was cooled to room temperature, the product was precipitated by adding HCI (cone, 37 percent) and a solid was collected by filtration and washed with water and Et2ψ. This compound (40 mg, 43 percent) was used for the next step without further purification.Analytical data:1H-NMR (500 MHz, DMSO): δ 12.03 (s, 1 H), 11.43 (s, 1H), 8.00 (d, 3JHH = 7.3 Hz, 1H), 7.75 (d, 3JHH = 8.5 Hz, 1 H), 7.64 (t, 3Jm = 7.3 Hz, 1 H), 7.45 (t, 3JHH = 7.3 Hz, 1H) 13C-NMR (100 MHz, DMSO): δ 155.5, 154.9, 151.3, 133.3, 130.6, 129.8, 123.9, 121.6, 117.6, 112.9.
Reference: [1] Patent: WO2010/52569, 2010, A2, . Location in patent: Page/Page column 242
  • 2
  • [ 57805-85-3 ]
  • [ 57-13-6 ]
  • [ 62208-68-8 ]
YieldReaction ConditionsOperation in experiment
72% at 200℃; for 2 h; In a 2000 mL round bottom flask, a mixture of 3-aminobenzofuran-2-carboxylic acid methyl ester (65.0 g, 340.0 mmol) and urea (91.9 g, 1.5 mol) was stirred at 200° C. for 2 hours. The reaction mixture at high temperature was cooled to room temperature and poured into a sodium hydroxide solution. After removing impurities by filtration, the reactant was acidified (HCl, 2N), and the resulting precipitate was dried to obtain Intermediate I1 (49.4 g, Yield 72percent).
72% at 200℃; for 2 h; A mixture of methyl 3-aminobenzofuran-2-carboxylate (65.0 g, 340.0 mmol) and urea (91.9 g, 1.5 mol) was stirred in a 2000 mL round flask at 200 ° C for 2 hours. The reaction mixture was cooled to room temperature, poured into sodium hydroxide solution, the impurities were removed by filtration, the reaction product was acidified (HCl, 2N) and the resulting precipitate was dried to obtain Compound B1 (49.4 g, yield 72percent of (49.4 g, yield 72percent).
70% at 200℃; for 2 h; A mixture of methyl 3-aminobenzofuran-2-carboxylate (48 g, 0.25 mol) and urea (75 g, 1.24 mol) was stirred in a 2000 mL round flask at 200 & lt; 0 & gt; C for 2 hours. The reaction mixture was cooled to room temperature, poured into sodium hydroxide solution, the impurities were removed by filtration, the reaction product was acidified (HCl, 2N) and the resulting precipitate was dried to obtain Compound F1 (35 g, yield 70percent).
70% at 200℃; for 2 h; To a 2000 mL round flask was added methyl 3-aminobenzofuran-2-carboxylate (48 g, 0.25 mol)And urea (75 g, 1.24 mol) was stirred at 200° C for 2 hours.The reaction mixture was cooled to room temperature, poured into sodium hydroxide solution, the impurities were removed by filtration, the reaction product was acidified (HCl, 2N) and the resulting precipitate was dried to obtain Compound F1 (35 g, yield 70percent).

Reference: [1] Patent: CN107915722, 2018, A, . Location in patent: Paragraph 0160-0163
[2] Patent: KR2018/41607, 2018, A, . Location in patent: Paragraph 0163-0166
[3] Patent: KR2018/10165, 2018, A, . Location in patent: Paragraph 0251-0254
[4] Patent: KR2018/10166, 2018, A, . Location in patent: Paragraph 0235; 0236; 0237
  • 3
  • [ 79-37-8 ]
  • [ 1379317-06-2 ]
  • [ 62208-68-8 ]
Reference: [1] Patent: WO2010/52569, 2010, A2, . Location in patent: Page/Page column 240-241
  • 4
  • [ 91625-93-3 ]
  • [ 62208-68-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1984, vol. 23, # 2, p. 132 - 135
  • 5
  • [ 57805-85-3 ]
  • [ 62208-68-8 ]
Reference: [1] Patent: KR2015/84657, 2015, A,
[2] Patent: KR2015/84662, 2015, A,
[3] Patent: JP2016/147851, 2016, A,
  • 6
  • [ 91625-91-1 ]
  • [ 62208-68-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1984, vol. 23, # 2, p. 132 - 135
  • 7
  • [ 611-20-1 ]
  • [ 62208-68-8 ]
Reference: [1] Patent: KR2015/84657, 2015, A,
  • 8
  • [ 54802-10-7 ]
  • [ 57-13-6 ]
  • [ 62208-68-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1976, vol. 14, p. 688 - 691
  • 9
  • [ 39786-35-1 ]
  • [ 57-13-6 ]
  • [ 62208-68-8 ]
Reference: [1] Indian Journal of Chemistry, Section B: Organic Chemistry Including Medicinal Chemistry, 1976, vol. 14, p. 688 - 691
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