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[ CAS No. 78238-13-8 ] {[proInfo.proName]}

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Chemical Structure| 78238-13-8
Chemical Structure| 78238-13-8
Structure of 78238-13-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 78238-13-8 ]

CAS No. :78238-13-8 MDL No. :MFCD00157207
Formula : C9H9NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :OSTVXCVLGHROLX-UHFFFAOYSA-N
M.W : 211.17 Pubchem ID :877382
Synonyms :

Calculated chemistry of [ 78238-13-8 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 0.0
Molar Refractivity : 53.04
TPSA : 81.35 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) : -6.18 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.72
Log Po/w (XLOGP3) : 1.98
Log Po/w (WLOGP) : 1.39
Log Po/w (MLOGP) : 0.61
Log Po/w (SILICOS-IT) : -0.41
Consensus Log Po/w : 1.06

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.43
Solubility : 0.787 mg/ml ; 0.00373 mol/l
Class : Soluble
Log S (Ali) : -3.31
Solubility : 0.102 mg/ml ; 0.000485 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.99
Solubility : 2.17 mg/ml ; 0.0103 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.29

Safety of [ 78238-13-8 ]

Signal Word:Warning Class:
Precautionary Statements:P264-P270-P301+P312-P330 UN#:
Hazard Statements:H302 Packing Group:
GHS Pictogram:

Application In Synthesis of [ 78238-13-8 ]

* 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 [ 78238-13-8 ]
  • Downstream synthetic route of [ 78238-13-8 ]

[ 78238-13-8 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 78238-13-8 ]
  • [ 78238-12-7 ]
Reference: [1] MedChemComm, 2018, vol. 9, # 8, p. 1293 - 1304
[2] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 2, p. 313 - 317[3] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 2, p. 369 - 374
[4] Patent: EP1690863, 2006, A1, . Location in patent: Page/Page column 177-178
  • 2
  • [ 78238-14-9 ]
  • [ 77-78-1 ]
  • [ 78238-12-7 ]
  • [ 78238-13-8 ]
Reference: [1] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 2, p. 313 - 317[2] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 2, p. 369 - 374
[3] Journal of Organic Chemistry USSR (English Translation), 1981, vol. 17, # 2, p. 313 - 317[4] Zhurnal Organicheskoi Khimii, 1981, vol. 17, # 2, p. 369 - 374
  • 3
  • [ 67-56-1 ]
  • [ 2702-58-1 ]
  • [ 99-34-3 ]
  • [ 78238-12-7 ]
  • [ 78238-13-8 ]
Reference: [1] Australian Journal of Chemistry, 1981, vol. 34, # 6, p. 1319 - 1324
  • 4
  • [ 78238-13-8 ]
  • [ 76045-71-1 ]
Reference: [1] Australian Journal of Chemistry, 1981, vol. 34, # 6, p. 1319 - 1324
  • 5
  • [ 78238-13-8 ]
  • [ 78238-14-9 ]
Reference: [1] Australian Journal of Chemistry, 1981, vol. 34, # 6, p. 1319 - 1324
  • 6
  • [ 78238-13-8 ]
  • [ 14206-69-0 ]
Reference: [1] Australian Journal of Chemistry, 1981, vol. 34, # 6, p. 1319 - 1324
  • 7
  • [ 78238-13-8 ]
  • [ 217314-47-1 ]
YieldReaction ConditionsOperation in experiment
73% With ammonium formate In methanol Methyl 3-methoxy-5-aminobenzoate (2):
2 g (9.5 mmol) methyl 3-methoxy-5-nitrobenzoate (7) were dissolved in 50 mL methanol by heating, then 0.3 g Pd/C (10percent) were added under a stream of nitrogen, followed by 2.99 g (47.5 mmol) ammonium formate.
The mixture was refluxed for 3 h, then stirred overnight at r.t..
The clear layer above the catalyst was decanted off portionwise and filtered through a syringe filter.
The catalyst that remained in the flask was washed twice with methanol during this procedure.
After concentration, 1.69 g of a brown solid were obtained, which were purified by column chromatography (hexanes/ethyl acetate, 7:3).
Drying under vacuum afforded 1.25 g (73percent) of a colorless solid. 1H NMR (CDCl3) δ7.00-6.97 (m, 2H), 6.42 (t, J1=2.2 Hz, J2=2.2 Hz), 3.89 (s, 3H, OCH3), 3.80 (s, 3H, OCH3), 3.78 (sb, 2H); 13C NMR (CDCl3) δ167.13 160.71, 147.49, 131.95, 109.01, 105.71, 104.36, 55.19, 51.880.box.ESI-MS m/z 314 [MH]+.
Reference: [1] Patent: WO2004/56366, 2004, A1, . Location in patent: Page/Page column 15
[2] Patent: US2004/116654, 2004, A1,
[3] Patent: WO2008/9750, 2008, A2, . Location in patent: Page/Page column 38-39
[4] Patent: WO2003/106405, 2003, A1, . Location in patent: Page 204-208
  • 8
  • [ 78238-13-8 ]
  • [ 354512-22-4 ]
Reference: [1] ACS Medicinal Chemistry Letters, 2011, vol. 2, # 10, p. 735 - 740
[2] MedChemComm, 2018, vol. 9, # 8, p. 1293 - 1304
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