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[ CAS No. 15174-02-4 ] {[proInfo.proName]}

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Cat. No.: {[proInfo.prAm]}
Chemical Structure| 15174-02-4
Chemical Structure| 15174-02-4
Structure of 15174-02-4 * Storage: {[proInfo.prStorage]}
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Product Details of [ 15174-02-4 ]

CAS No. :15174-02-4 MDL No. :MFCD00031284
Formula : C7H7NO4 Boiling Point : -
Linear Structure Formula :- InChI Key :AADXAMFLYDYIFS-UHFFFAOYSA-N
M.W : 169.13 Pubchem ID :14958907
Synonyms :

Calculated chemistry of [ 15174-02-4 ]

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 4.0
Num. H-bond donors : 1.0
Molar Refractivity : 43.78
TPSA : 75.28 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) : -6.29 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.14
Log Po/w (XLOGP3) : 1.47
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.05
Log Po/w (SILICOS-IT) : -0.8
Consensus Log Po/w : 0.63

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 1.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.05
Solubility : 1.5 mg/ml ; 0.00886 mol/l
Class : Soluble
Log S (Ali) : -2.66
Solubility : 0.372 mg/ml ; 0.0022 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.32
Solubility : 8.0 mg/ml ; 0.0473 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.08

Safety of [ 15174-02-4 ]

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

Application In Synthesis of [ 15174-02-4 ]

* 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 [ 15174-02-4 ]
  • Downstream synthetic route of [ 15174-02-4 ]

[ 15174-02-4 ] Synthesis Path-Upstream   1~10

  • 1
  • [ 39653-87-7 ]
  • [ 15174-02-4 ]
YieldReaction ConditionsOperation in experiment
100% With sodium hydroxide; water In ethanol at 0 - 20℃; for 2 h; To a solution of Acetic acid 4-methoxy-3-nitro-phenyl ester (1.06g, 5 mmol) in EtOH (20 mL), 1N NaOH aq (5.5mL) is added at 0°C. The mixture is stirred at room temperature for 2 hours. The reaction mixture is quenched with ACOH and extracted twice with ethyl acetate. The organic layer is successively washed with water and brine, dried over sodium sulfate, filtered and evaporated in vacuo to afford the crude compound in quantitative yield (840mg). Rf = 0.59 (AcOEt: n-Hexane = 3 : 7). H-NMR (400 MHz, CDCl3), 5 (ppm): 3.91 (s, 3H), 6.99 (d, 1H, J=9.04Hz), 7.17 (dd, 1H, J=9.04, 3. 00Hz), 7.38 (d, 1H J=3.04 Hz).
92% With sodium hydroxide In ethanol; water at 0 - 20℃; for 1 h; 4-methoxy-3-nitrophenyl acetate 47.25g (200 mmol) was suspended in ethanol 800 mL and cooled to0 °C. A 1 M aqueous solution of sodium hydroxide 220 mL was added slowly and the light yellowsuspension became a dark red solution. Stirred for 1 hour and allowed to warm to room temperature. The reaction was quenched with acetic acid to give a light orange solution. Partitioned between brine and ethyl acetate, the aqueous was washed with further ethyl acetate. The combined organic extracts were washed with further brine, dried over sodium sulfate and concentrated to a dark orange oil which crystallised on standing to give 4-methoxy-3-nitrophenol, 30.97 g (92percent). ‘H NMR (400 MHz, CDC13): ö [ppm] = 3.90 (s, 3H), 5.54 (br s, 1H), 6.98 (d, 1H), 7.07 (dd, 1H), 7.38 (d, 1H) UPLC (method 6): R 0.47 min MS (ESI): [M - H] = 167.95
Reference: [1] Patent: WO2004/80980, 2004, A1, . Location in patent: Page 136
[2] Patent: WO2016/91845, 2016, A1, . Location in patent: Page/Page column 83
[3] Monatshefte fuer Chemie, 1914, vol. 35, p. 95
[4] Patent: WO2006/44823, 2006, A2, . Location in patent: Page/Page column 165
  • 2
  • [ 150-76-5 ]
  • [ 15174-02-4 ]
Reference: [1] Journal of the Chemical Society, 1936, p. 1148
[2] Journal of the Chemical Society, 1936, p. 1148
[3] Journal of the Chemical Society, 1926, p. 393
[4] Patent: WO2016/91845, 2016, A1,
  • 3
  • [ 445-83-0 ]
  • [ 15174-02-4 ]
Reference: [1] Photochemistry and Photobiology, 2007, vol. 83, # 1, p. 213 - 217
  • 4
  • [ 15360-00-6 ]
  • [ 1568-70-3 ]
  • [ 15174-02-4 ]
Reference: [1] Journal of the Chemical Society, 1936, p. 1148
  • 5
  • [ 20744-02-9 ]
  • [ 1568-70-3 ]
  • [ 15174-02-4 ]
Reference: [1] Journal of the Chemical Society, 1936, p. 1148
  • 6
  • [ 19789-60-7 ]
  • [ 445-83-0 ]
  • [ 15174-02-4 ]
Reference: [1] Photochemistry and Photobiology, 2007, vol. 83, # 1, p. 213 - 217
  • 7
  • [ 1200-06-2 ]
  • [ 15174-02-4 ]
Reference: [1] Monatshefte fuer Chemie, 1914, vol. 35, p. 95
  • 8
  • [ 22719-84-2 ]
  • [ 15174-02-4 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 393
  • 9
  • [ 123-31-9 ]
  • [ 15174-02-4 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 393
  • 10
  • [ 20744-02-9 ]
  • [ 7697-37-2 ]
  • [ 64-19-7 ]
  • [ 802294-64-0 ]
  • [ 1568-70-3 ]
  • [ 15174-02-4 ]
Reference: [1] Journal of the Chemical Society, 1936, p. 1148
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