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[ CAS No. 24878-25-9 ]

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Chemical Structure| 24878-25-9
Chemical Structure| 24878-25-9
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Product Details of [ 24878-25-9 ]

CAS No. :24878-25-9 MDL No. :MFCD00792533
Formula : C12H12N2O Boiling Point : -
Linear Structure Formula :- InChI Key :GOJFAKBEASOYNM-UHFFFAOYSA-N
M.W :200.24 Pubchem ID :458824
Synonyms :

Calculated chemistry of [ 24878-25-9 ]

Physicochemical Properties

Num. heavy atoms : 15
Num. arom. heavy atoms : 12
Fraction Csp3 : 0.0
Num. rotatable bonds : 2
Num. H-bond acceptors : 1.0
Num. H-bond donors : 2.0
Molar Refractivity : 61.77
TPSA : 61.27 Ų

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : Yes
CYP2C19 inhibitor : Yes
CYP2C9 inhibitor : Yes
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.26 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.89
Log Po/w (XLOGP3) : 1.78
Log Po/w (WLOGP) : 2.66
Log Po/w (MLOGP) : 2.07
Log Po/w (SILICOS-IT) : 1.59
Consensus Log Po/w : 2.0

Druglikeness

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

Water Solubility

Log S (ESOL) : -2.66
Solubility : 0.435 mg/ml ; 0.00217 mol/l
Class : Soluble
Log S (Ali) : -2.68
Solubility : 0.414 mg/ml ; 0.00207 mol/l
Class : Soluble
Log S (SILICOS-IT) : -3.94
Solubility : 0.0229 mg/ml ; 0.000114 mol/l
Class : Soluble

Medicinal Chemistry

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

Safety of [ 24878-25-9 ]

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

Application In Synthesis of [ 24878-25-9 ]

* 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 [ 24878-25-9 ]
  • Downstream synthetic route of [ 24878-25-9 ]

[ 24878-25-9 ] Synthesis Path-Upstream   1~8

  • 1
  • [ 2217-65-4 ]
  • [ 24878-25-9 ]
YieldReaction ConditionsOperation in experiment
85% With hydrogenchloride; iron In water for 24 h; Reflux General procedure: A suspension of iron powder and HCl in water was stirred and refluxed for 25 min. Then, the corresponding dinitro compound was added to this hot suspension and the mixture was refluxed for 24 h. The mixture was allowed to reach room temperature and hydrolyzed with 20 mL of NaOH 2.5 M and, extracted with chloroform (2 20 mL). The organic phase was dried with Na2SO4 and evaporated to yield the diamino compounds as solids.
Reference: [1] Tetrahedron, 1995, vol. 51, # 2, p. 579 - 590
[2] Polyhedron, 2015, vol. 90, p. 165 - 174
[3] Synthesis, 1996, # 8, p. 930 - 940
[4] Journal of Organic Chemistry, 1994, vol. 59, # 24, p. 7306 - 7315
[5] Zeitschrift fur Anorganische und Allgemeine Chemie, 2015, vol. 641, # 1, p. 128 - 135
[6] Yakugaku Zasshi, 1955, vol. 75, p. 1077,1079[7] Chem.Abstr., 1956, p. 5618
[8] Chemische Berichte, 1897, vol. 30, p. 738
[9] Journal of Organic Chemistry, 1961, vol. 26, p. 1901 - 1907
[10] Journal of Organic Chemistry, 1962, vol. 27, p. 4098 - 4101
[11] Angewandte Chemie, 1993, vol. 105, # 8, p. 1254 - 1256
[12] Journal of Molecular Structure, 2003, vol. 645, # 1, p. 51 - 59
  • 2
  • [ 1493-27-2 ]
  • [ 24878-25-9 ]
YieldReaction ConditionsOperation in experiment
78% With potassium carbonate; 1,2-bis-(diphenylphosphino)ethane; bis(pinacol)diborane; copper dichloride In N,N-dimethyl-formamide at 140℃; for 10 h; In a 50 ml reaction flask by adding 2- fluoro-nitrobenzene (7.06 mg, 0 . 05mmol), pinacone ester boric acid (12.7 mg, 0 . 05mmol), copper chloride (0.68 mg, 10percent * 0.05mmol), 1,2(Diphenylphosphino) ethane(2.00 mg, 10percent * 0.05mmol), potassium carbonate (2.76 mg, 40percent * 0.05mmol). DMF added in the reaction solvent, the reaction temperature 140 °C, the reaction time is 10h, is dissolved with water to produce a dark brown solution, then using ethyl acetate extraction, the solution of the ethyl acetate layer reservations, hangs does, then using the 200 - 300 mesh silica gel column separation (elution agent is 1:1 of dichloromethane/hexane), after removing the solvent, to obtain 2 - nitro -2 ' - phenylaniline ether, the structural formula:
Reference: [1] Patent: CN103012027, 2016, B, . Location in patent: Paragraph 0050-0052
[2] Zeitschrift fur Anorganische und Allgemeine Chemie, 2015, vol. 641, # 1, p. 128 - 135
[3] Chemical Communications, 2016, vol. 52, # 80, p. 11995 - 11998
  • 3
  • [ 91973-79-4 ]
  • [ 24878-25-9 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 80, p. 11995 - 11998
  • 4
  • [ 824-38-4 ]
  • [ 24878-25-9 ]
Reference: [1] Chemische Berichte, 1897, vol. 30, p. 738
[2] Journal of Organic Chemistry, 1962, vol. 27, p. 4098 - 4101
  • 5
  • [ 88-73-3 ]
  • [ 24878-25-9 ]
Reference: [1] Journal of Molecular Structure, 2003, vol. 645, # 1, p. 51 - 59
[2] Chemische Berichte, 1897, vol. 30, p. 738
  • 6
  • [ 88-75-5 ]
  • [ 24878-25-9 ]
Reference: [1] Journal of Molecular Structure, 2003, vol. 645, # 1, p. 51 - 59
[2] Zeitschrift fur Anorganische und Allgemeine Chemie, 2015, vol. 641, # 1, p. 128 - 135
  • 7
  • [ 101-84-8 ]
  • [ 24878-25-9 ]
Reference: [1] Advanced Synthesis and Catalysis, 2001, vol. 343, # 1, p. 57 - 60
  • 8
  • [ 95-55-6 ]
  • [ 24878-25-9 ]
Reference: [1] Chemical Communications, 2016, vol. 52, # 80, p. 11995 - 11998
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