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[ CAS No. 79025-28-8 ] {[proInfo.proName]}

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Chemical Structure| 79025-28-8
Chemical Structure| 79025-28-8
Structure of 79025-28-8 * Storage: {[proInfo.prStorage]}
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Product Details of [ 79025-28-8 ]

CAS No. :79025-28-8 MDL No. :MFCD00074884
Formula : C9H9NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :QZYYEGRMWJAHBY-UHFFFAOYSA-N
M.W : 227.17 Pubchem ID :1252269
Synonyms :

Calculated chemistry of [ 79025-28-8 ]

Physicochemical Properties

Num. heavy atoms : 16
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.22
Num. rotatable bonds : 4
Num. H-bond acceptors : 6.0
Num. H-bond donors : 1.0
Molar Refractivity : 55.21
TPSA : 101.58 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) : -6.82 cm/s

Lipophilicity

Log Po/w (iLOGP) : 0.97
Log Po/w (XLOGP3) : 1.22
Log Po/w (WLOGP) : 1.31
Log Po/w (MLOGP) : 0.08
Log Po/w (SILICOS-IT) : -0.85
Consensus Log Po/w : 0.55

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.03
Solubility : 2.12 mg/ml ; 0.00932 mol/l
Class : Soluble
Log S (Ali) : -2.95
Solubility : 0.255 mg/ml ; 0.00112 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.42
Solubility : 8.74 mg/ml ; 0.0385 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 2.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.42

Safety of [ 79025-28-8 ]

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

Application In Synthesis of [ 79025-28-8 ]

* 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 [ 79025-28-8 ]
  • Downstream synthetic route of [ 79025-28-8 ]

[ 79025-28-8 ] Synthesis Path-Upstream   1~13

  • 1
  • [ 861363-56-6 ]
  • [ 7758-99-8 ]
  • [ 64-19-7 ]
  • [ 4998-07-6 ]
  • [ 79025-28-8 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 1980
  • 2
  • [ 55149-84-3 ]
  • [ 79025-28-8 ]
YieldReaction ConditionsOperation in experiment
81% at 20℃; Inert atmosphere Example 76: 3-oxo-3.,4-dihvdro-2H-benzo[l,41thiazine-6-carboxylic acid {l-[2-(7,8- dimethoxy-quinoxalin-2-ylsulfanyl)-ethyll-piperidin-4-yl}-amide: Preparation of 3,4-dimethoxy-2-nitro-benzoic acid: Potassium permanganate (0.6 g, 3.8 mmol, 2.0 eq), is added at room temperature to a stirred solution of 3,4-dimethoxy-2-nitro-benzaldehyde (0.4 g, 1.9 mmol, 1.0 eq) in acetic acid (10 mL). After stirring overnight at room temperature, the reaction mixture is quenched with saturated sodium sulfite aqueous solution and extracted with ethyl acetate (3 x 20 mL). The combined organic layers are dried over sodium sulfate, filtered and concentrated to afford 3,4-dimethoxy-2-nitro-benzoic acid as a white solid (0.35 g, 81percent yield).1H-NMR (400 MHz, Acetone-t/6) δ ppm: 7.86 (d, J = 8.8 Hz, IH), 7.34 (d, J = 8.8 Hz, IH), 4.06 (s, 3H), 3.89 (s, 3H). MS m/z (-ESI): 226.1 [M-H]".
Reference: [1] Journal of Chemical Research, Miniprint, 1990, # 12, p. 2831 - 2867
[2] Patent: WO2010/84152, 2010, A1, . Location in patent: Page/Page column 120-121
[3] MedChemComm, 2014, vol. 5, # 9, p. 1290 - 1296
[4] Chemische Berichte, 1910, vol. 43, p. 2140
[5] Journal of the Chemical Society, 1954, p. 2246,2255
[6] Chemische Berichte, 1899, vol. 32, p. 3407
[7] Patent: US4287341, 1981, A,
  • 3
  • [ 27077-78-7 ]
  • [ 79025-28-8 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 586
  • 4
  • [ 861364-51-4 ]
  • [ 79025-28-8 ]
Reference: [1] Archiv der Pharmazie (Weinheim, Germany), 1925, p. 644 Anm. 10
[2] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 1693
[3] Fortschr. Teerfarbenfabr. Verw. Industriezweige, vol. 15, p. 1693
  • 5
  • [ 881-68-5 ]
  • [ 79025-28-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1990, # 12, p. 2831 - 2867
[2] Chemische Berichte, 1899, vol. 32, p. 3407
[3] Chemische Berichte, 1910, vol. 43, p. 2140
  • 6
  • [ 2450-26-2 ]
  • [ 79025-28-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1990, # 12, p. 2831 - 2867
[2] Chemische Berichte, 1899, vol. 32, p. 3407
[3] Chemische Berichte, 1910, vol. 43, p. 2140
  • 7
  • [ 2698-69-3 ]
  • [ 79025-28-8 ]
Reference: [1] Journal of Chemical Research, Miniprint, 1990, # 12, p. 2831 - 2867
  • 8
  • [ 215648-57-0 ]
  • [ 79025-28-8 ]
Reference: [1] Chemische Berichte, 1878, vol. 11, p. 133
  • 9
  • [ 27077-78-7 ]
  • [ 124-41-4 ]
  • [ 79025-28-8 ]
Reference: [1] Journal of the Chemical Society, 1927, p. 586
  • 10
  • [ 99843-84-2 ]
  • [ 79025-28-8 ]
Reference: [1] Yakugaku Zasshi, 1925, # 519, p. 3[2] Chem. Zentralbl., 1925, vol. 96, # II, p. 1764
  • 11
  • [ 861363-56-6 ]
  • [ 7758-99-8 ]
  • [ 64-19-7 ]
  • [ 4998-07-6 ]
  • [ 79025-28-8 ]
Reference: [1] Journal of the Chemical Society, 1926, p. 1980
  • 12
  • [ 79025-28-8 ]
  • [ 5701-87-1 ]
Reference: [1] MedChemComm, 2014, vol. 5, # 9, p. 1290 - 1296
[2] Journal of Chemical Research, Miniprint, 1990, # 12, p. 2831 - 2867
[3] Chemische Berichte, 1899, vol. 32, p. 3407
  • 13
  • [ 79025-28-8 ]
  • [ 5701-87-1 ]
  • [ 118-92-3 ]
Reference: [1] Patent: US4287341, 1981, A,
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