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[ CAS No. 7377-13-1 ] {[proInfo.proName]}

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3d Animation Molecule Structure of 7377-13-1
Chemical Structure| 7377-13-1
Chemical Structure| 7377-13-1
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Product Details of [ 7377-13-1 ]

CAS No. :7377-13-1 MDL No. :MFCD00429185
Formula : C14H9NO5 Boiling Point : -
Linear Structure Formula :- InChI Key :FGGHZEMNYJKTDV-UHFFFAOYSA-N
M.W : 271.23 Pubchem ID :308482
Synonyms :

Calculated chemistry of [ 7377-13-1 ]

Physicochemical Properties

Num. heavy atoms : 20
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 4
Num. H-bond acceptors : 5.0
Num. H-bond donors : 1.0
Molar Refractivity : 72.1
TPSA : 100.19 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) : -5.66 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 3.23
Log Po/w (WLOGP) : 2.52
Log Po/w (MLOGP) : 1.44
Log Po/w (SILICOS-IT) : 0.62
Consensus Log Po/w : 1.79

Druglikeness

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

Water Solubility

Log S (ESOL) : -3.74
Solubility : 0.0498 mg/ml ; 0.000183 mol/l
Class : Soluble
Log S (Ali) : -5.01
Solubility : 0.00267 mg/ml ; 0.00000984 mol/l
Class : Moderately soluble
Log S (SILICOS-IT) : -3.62
Solubility : 0.0655 mg/ml ; 0.000242 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 0.0
Synthetic accessibility : 1.87

Safety of [ 7377-13-1 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P280-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H332-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 7377-13-1 ]

* 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 [ 7377-13-1 ]

[ 7377-13-1 ] Synthesis Path-Upstream   1~4

  • 1
  • [ 5350-47-0 ]
  • [ 7377-13-1 ]
YieldReaction ConditionsOperation in experiment
85% With chromium(VI) oxide; sulfuric acid In acetic acid at 0 - 20℃; To an ice-cooled mixture of 6 (20.00 g, 0.08 mol) in glacial acetic acid (150 mL) was added sulfuric acid (28 mL) slowly to keep the temperature below 5 °C. Chromium oxide (28.00 g, 0.28 mol) was added in small portions at such a rate that the temperature did not exceed 10 °C. The reaction solution was stirred at room temperature overnight, then ice water (20 mL) was added. The precipitated solid was filtered, washed with water and dried to afford 7 22.0 g (85percent) of a white powder. mp 254-256 °C.
60% for 4 h; Reflux A mixture of (4-nitrophenyl)(4-tolyl)methanone (12c) (0.50 g, 2.0 mmol) and Jones reagent (0.7 ml) in glacial acetic acid (4 ml) was heated under reflux for 4 h. The reaction mixture was then poured on crushed ice, and extracted with ethyl acetate (10 ml) three times. The organic layer was washed with water until the washings became neutral and was extracted with 10percent NaHCO3 (2 .x. 20 ml). The aqueous extract was acidified with concentrated HCl to pH 3. The solid that formed was filtered off and dried. Yield (0.337 g, 60percent), m.p. 256-257 °C (lit.24 m.p. 255 °C). 1H NMR (300 MHz, (CD3)2SO): d 8.37 (d, J = 8.8 Hz, 2H), 8.05 (d, J = 8.4 Hz, 2H), 7.96 (d, J = 8.8 Hz, 2H), 7.78 (d, J = 8.4 Hz, 2H). 13C NMR (75 MHz, (CD3)2SO): d 194.42, 167.43, 149.47, 142.43, 137.48, 130.75, 129.58, 129.28, 129.03, 123.69.
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 2, p. 1036 - 1039
[2] Journal of Medicinal Chemistry, 2006, vol. 49, # 2, p. 748 - 759
[3] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 380 - 386
[4] Justus Liebigs Annalen der Chemie, 1895, vol. 286, p. 329
[5] Molecular crystals and liquid crystals, 1984, vol. 111, # 3-4, p. 255 - 266
[6] Medicinal Chemistry, 2013, vol. 9, # 2, p. 294 - 302
  • 2
  • [ 108-88-3 ]
  • [ 7377-13-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 380 - 386
[2] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 2, p. 1036 - 1039
[3] Medicinal Chemistry, 2013, vol. 9, # 2, p. 294 - 302
  • 3
  • [ 122-04-3 ]
  • [ 7377-13-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 2, p. 1036 - 1039
[2] Medicinal Chemistry, 2013, vol. 9, # 2, p. 294 - 302
  • 4
  • [ 62-23-7 ]
  • [ 7377-13-1 ]
Reference: [1] Bioorganic and Medicinal Chemistry Letters, 2012, vol. 22, # 1, p. 380 - 386
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