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[ CAS No. 13290-96-5 ] {[proInfo.proName]}

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Chemical Structure| 13290-96-5
Chemical Structure| 13290-96-5
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Product Details of [ 13290-96-5 ]

CAS No. :13290-96-5 MDL No. :MFCD00008429
Formula : C10H9NO6 Boiling Point : -
Linear Structure Formula :- InChI Key :GGTSJKFPGKFLCZ-UHFFFAOYSA-N
M.W : 239.18 Pubchem ID :83316
Synonyms :

Calculated chemistry of [ 13290-96-5 ]

Physicochemical Properties

Num. heavy atoms : 17
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.2
Num. rotatable bonds : 5
Num. H-bond acceptors : 6.0
Num. H-bond donors : 0.0
Molar Refractivity : 57.82
TPSA : 98.42 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) : -6.44 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.88
Log Po/w (XLOGP3) : 1.86
Log Po/w (WLOGP) : 1.17
Log Po/w (MLOGP) : 0.85
Log Po/w (SILICOS-IT) : -0.46
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 : 0.897 mg/ml ; 0.00375 mol/l
Class : Soluble
Log S (Ali) : -3.55
Solubility : 0.0677 mg/ml ; 0.000283 mol/l
Class : Soluble
Log S (SILICOS-IT) : -1.94
Solubility : 2.76 mg/ml ; 0.0115 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 3.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 2.16

Safety of [ 13290-96-5 ]

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 [ 13290-96-5 ]

* 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 [ 13290-96-5 ]
  • Downstream synthetic route of [ 13290-96-5 ]

[ 13290-96-5 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 13290-96-5 ]
  • [ 99-27-4 ]
YieldReaction ConditionsOperation in experiment
99 %Chromat. With hydrogen In tetrahydrofuran; water at 100℃; for 5 h; Autoclave General procedure: The hydrogenation of nitroarenes was carried out in a Teflon-lined stainless steel autoclave equipped with a pressure gauge anda magnetic stirrer. Typically, a mixture of 0.5 mmol nitroarene, 15molpercent Co/C–N–X catalyst, 100 L n-hexadecane and 2 mL solventwas introduced into the reactor at room temperature. Air in theautoclave was purged several times with H2. Then, the reactionbegan by starting the agitation (600 r/min) when hydrogen was reg-ulated to 1 MPa after the reaction temperature was reached. Afterreaction, the solid was isolated from the solution by centrifuga-tion. The products in the solution were quantified and identifiedby GC–MS analysis (Shimadzu GCMS-QP5050A equipped with a0.25 mm × 30 m DB-WAX capillary column).1H NMR and13C NMRdata were obtained on Bruker Avance III 400 spectrometer usingCDCl3or DMSO-d6 as solvent and tetrmethylsilane (TMS) as aninternal standard. The pure product in the scale-up experimentwas obtained by flash column chromatography (petroleum ether and ethyl acetate).
Reference: [1] ACS Catalysis, 2015, vol. 5, # 3, p. 1526 - 1529
[2] Journal of the Chemical Society, 1905, vol. 87, p. 1265
[3] Journal fuer Praktische Chemie (Leipzig), 1882, vol. <2> 25, p. 505,515
[4] Australian Journal of Chemistry, 1997, vol. 50, # 12, p. 1159 - 1182
[5] Patent: US2004/82811, 2004, A1,
[6] Green Chemistry, 2015, vol. 17, # 2, p. 898 - 902
[7] ACS Catalysis, 2015, vol. 5, # 9, p. 5264 - 5271
[8] Chinese Journal of Catalysis, 2016, vol. 37, # 1, p. 91 - 97
[9] Journal of Molecular Catalysis A: Chemical, 2016, vol. 420, p. 56 - 65
[10] Catalysis Science and Technology, 2016, vol. 6, # 12, p. 4473 - 4477
[11] ChemCatChem, 2017, vol. 9, # 6, p. 1128 - 1134
[12] Patent: US2680730, 1950, ,
  • 2
  • [ 13290-96-5 ]
  • [ 99-27-4 ]
Reference: [1] Journal of the Chemical Society, 1905, vol. 87, p. 1265
  • 3
  • [ 67-56-1 ]
  • [ 618-88-2 ]
  • [ 13290-96-5 ]
YieldReaction ConditionsOperation in experiment
98% for 3 h; Inert atmosphere; Reflux In a 100 mL round bottom flask equipped with a condenser, an electric stirrer and a thermometer5.0 g of 5-nitroisophthalic acid,Add 33.3ml of methanol, in the case of N2, stirring at room temperature, 3min or so, the solid completely dissolved, the solution colorless and clear and transparent, and then slowly add 1.0ml concentrated sulfuric acid, heating reflux, about 3h white solid precipitation, TLC (CH2Cl2: CH3OH = 10: 1), cooled, crystallized, filtered, washed with a small amount of water and the filter cake was dried to give dimethyl 5-nitroisophthalate. The yield was 98percent.
Reference: [1] Patent: CN105254521, 2016, A, . Location in patent: Paragraph 0025
[2] Journal of the Chemical Society, 1905, vol. 87, p. 1265
[3] Journal fuer Praktische Chemie (Leipzig), 1882, vol. <2> 25, p. 491
[4] Patent: US2005/281746, 2005, A1, . Location in patent: Page/Page column 15-16
  • 4
  • [ 618-88-2 ]
  • [ 13290-96-5 ]
Reference: [1] Yakugaku Zasshi, 1958, vol. 78, p. 1401[2] Chem.Abstr., 1959, p. 8056
[3] Patent: US6002041, 1999, A,
[4] Patent: US6002041, 1999, A,
[5] Patent: US4120891, 1978, A,
[6] Patent: US4123455, 1978, A,
  • 5
  • [ 99-27-4 ]
  • [ 13290-96-5 ]
Reference: [1] Australian Journal of Chemistry, 2017, vol. 70, # 11, p. 1171 - 1179
  • 6
  • [ 1459-93-4 ]
  • [ 13290-96-5 ]
Reference: [1] Journal of Organic Chemistry, 2001, vol. 66, # 12, p. 4356 - 4360
[2] Acta Chemica Scandinavica, 1994, vol. 48, # 2, p. 181 - 182
[3] Patent: US2680730, 1950, ,
  • 7
  • [ 13438-30-7 ]
  • [ 13290-96-5 ]
Reference: [1] Patent: US4120891, 1978, A,
  • 8
  • [ 13290-96-5 ]
  • [ 76801-93-9 ]
Reference: [1] Patent: WO2013/63737, 2013, A1,
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